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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/rep38-81cfdf03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep38-81cfdf03/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -220.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -309.494997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.494997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494997 (E_RNA) where: Base-Base interactions energy: -135.919 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.171 local terms energy: -173.404724 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -37.302 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -283.323624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.323624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.323624 (E_RNA) where: Base-Base interactions energy: -129.450 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.262 local terms energy: -153.611066 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -24.915 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -267.262413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.262413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.262413 (E_RNA) where: Base-Base interactions energy: -113.735 where: short stacking energy: -113.735 Base-Backbone interact. energy: 0.553 local terms energy: -154.079650 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -260.408251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.408251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.408251 (E_RNA) where: Base-Base interactions energy: -135.190 where: short stacking energy: -105.590 Base-Backbone interact. energy: 0.825 local terms energy: -126.043279 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -229.214129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.214129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.214129 (E_RNA) where: Base-Base interactions energy: -73.715 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.002 local terms energy: -155.496975 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -237.488702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.488702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.488702 (E_RNA) where: Base-Base interactions energy: -97.100 where: short stacking energy: -87.145 Base-Backbone interact. energy: -0.360 local terms energy: -140.029481 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -218.911232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.911232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.911232 (E_RNA) where: Base-Base interactions energy: -7.689 where: short stacking energy: -7.689 Base-Backbone interact. energy: -0.000 local terms energy: -211.222678 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -218.911113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.911113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.911113 (E_RNA) where: Base-Base interactions energy: -7.688 where: short stacking energy: -7.688 Base-Backbone interact. energy: -0.000 local terms energy: -211.222678 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -218.948203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.948203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.948203 (E_RNA) where: Base-Base interactions energy: -7.688 where: short stacking energy: -7.688 Base-Backbone interact. energy: -0.000 local terms energy: -211.259884 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -218.948089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.948089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.948089 (E_RNA) where: Base-Base interactions energy: -7.688 where: short stacking energy: -7.688 Base-Backbone interact. energy: -0.000 local terms energy: -211.259884 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.761150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.761150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.761150 (E_RNA) where: Base-Base interactions energy: -217.722 where: short stacking energy: -115.304 Base-Backbone interact. energy: -0.396 local terms energy: -146.642794 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -332.865760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.865760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.865760 (E_RNA) where: Base-Base interactions energy: -166.426 where: short stacking energy: -129.798 Base-Backbone interact. energy: -0.670 local terms energy: -165.769911 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -300.078393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.078393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.078393 (E_RNA) where: Base-Base interactions energy: -145.127 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.786 local terms energy: -154.165878 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -273.127018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.127018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.127018 (E_RNA) where: Base-Base interactions energy: -135.184 where: short stacking energy: -118.965 Base-Backbone interact. energy: -0.434 local terms energy: -137.508691 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -25.974 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -252.227705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.227705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.227705 (E_RNA) where: Base-Base interactions energy: -111.255 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.626 local terms energy: -140.347502 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -242.245280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.245280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.245280 (E_RNA) where: Base-Base interactions energy: -135.284 where: short stacking energy: -89.272 Base-Backbone interact. energy: -1.649 local terms energy: -105.311797 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -195.296666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.296666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.296666 (E_RNA) where: Base-Base interactions energy: -86.228 where: short stacking energy: -81.857 Base-Backbone interact. energy: -1.943 local terms energy: -107.125960 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -207.407645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.407645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.407645 (E_RNA) where: Base-Base interactions energy: -92.223 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.469 local terms energy: -114.715411 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -6.566 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -164.007190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.007190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.007190 (E_RNA) where: Base-Base interactions energy: -55.284 where: short stacking energy: -53.912 Base-Backbone interact. energy: -0.133 local terms energy: -108.590051 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -163.626057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.626057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.626057 (E_RNA) where: Base-Base interactions energy: -56.841 where: short stacking energy: -55.341 Base-Backbone interact. energy: -0.662 local terms energy: -106.122735 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -412.930121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.930121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.930121 (E_RNA) where: Base-Base interactions energy: -251.054 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.507 local terms energy: -161.369849 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -369.968974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.968974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968974 (E_RNA) where: Base-Base interactions energy: -204.005 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.223 local terms energy: -165.740420 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -317.192937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.192937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.192937 (E_RNA) where: Base-Base interactions energy: -164.077 where: short stacking energy: -117.956 Base-Backbone interact. energy: 0.103 local terms energy: -153.218181 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -265.932073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.932073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.932073 (E_RNA) where: Base-Base interactions energy: -123.935 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.251 local terms energy: -141.745840 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -284.708900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.708900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.708900 (E_RNA) where: Base-Base interactions energy: -154.925 where: short stacking energy: -90.944 Base-Backbone interact. energy: 0.165 local terms energy: -129.948917 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -260.556832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.556832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.556832 (E_RNA) where: Base-Base interactions energy: -137.964 where: short stacking energy: -86.537 Base-Backbone interact. energy: 0.425 local terms energy: -123.017753 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -213.490772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.490772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.490772 (E_RNA) where: Base-Base interactions energy: -87.726 where: short stacking energy: -56.175 Base-Backbone interact. energy: 0.103 local terms energy: -125.867242 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -197.868318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.868318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.868318 (E_RNA) where: Base-Base interactions energy: -78.623 where: short stacking energy: -68.806 Base-Backbone interact. energy: 0.345 local terms energy: -119.590007 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -15.500 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -180.926146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.926146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.926146 (E_RNA) where: Base-Base interactions energy: -75.877 where: short stacking energy: -59.145 Base-Backbone interact. energy: 0.264 local terms energy: -105.313896 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: 3.435 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -157.017800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.017800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.017800 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -51.313 Base-Backbone interact. energy: -1.134 local terms energy: -95.194359 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: 0.767 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -425.488924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.488924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.488924 (E_RNA) where: Base-Base interactions energy: -264.010 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.362 local terms energy: -161.117308 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -28.852 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -400.921070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.921070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.921070 (E_RNA) where: Base-Base interactions energy: -247.957 where: short stacking energy: -140.944 Base-Backbone interact. energy: -1.539 local terms energy: -151.425553 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -336.868155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.868155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.868155 (E_RNA) where: Base-Base interactions energy: -175.221 where: short stacking energy: -92.748 Base-Backbone interact. energy: 1.259 local terms energy: -162.906516 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -340.652690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.652690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.652690 (E_RNA) where: Base-Base interactions energy: -190.010 where: short stacking energy: -110.065 Base-Backbone interact. energy: -0.474 local terms energy: -150.169074 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -25.364 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -242.219166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.219166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.219166 (E_RNA) where: Base-Base interactions energy: -111.882 where: short stacking energy: -104.635 Base-Backbone interact. energy: -0.533 local terms energy: -129.804038 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -331.287774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.287774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.287774 (E_RNA) where: Base-Base interactions energy: -207.814 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.647 local terms energy: -122.826592 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -20.988 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -241.633377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.633377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.633377 (E_RNA) where: Base-Base interactions energy: -113.835 where: short stacking energy: -91.659 Base-Backbone interact. energy: 0.329 local terms energy: -128.127054 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -14.220 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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -178.382544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.382544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.382544 (E_RNA) where: Base-Base interactions energy: -74.471 where: short stacking energy: -48.479 Base-Backbone interact. energy: -2.553 local terms energy: -101.359254 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -166.180705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.180705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.180705 (E_RNA) where: Base-Base interactions energy: -59.318 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.554 local terms energy: -106.308533 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -23.097 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -173.006842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.006842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.006842 (E_RNA) where: Base-Base interactions energy: -69.312 where: short stacking energy: -44.353 Base-Backbone interact. energy: 0.601 local terms energy: -104.296365 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -1.714 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: 6 Temperature: 0.900000 Total energy: -451.092917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.092917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.092917 (E_RNA) where: Base-Base interactions energy: -286.008 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.833 local terms energy: -164.251808 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -388.106816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.106816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.106816 (E_RNA) where: Base-Base interactions energy: -233.212 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.473 local terms energy: -154.421811 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -370.732714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.732714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.732714 (E_RNA) where: Base-Base interactions energy: -234.618 where: short stacking energy: -123.816 Base-Backbone interact. energy: -1.443 local terms energy: -134.671272 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -304.356647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.356647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.356647 (E_RNA) where: Base-Base interactions energy: -163.462 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.450 local terms energy: -140.443961 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -389.533338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.533338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.533338 (E_RNA) where: Base-Base interactions energy: -242.196 where: short stacking energy: -115.909 Base-Backbone interact. energy: 0.008 local terms energy: -147.345232 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -289.611105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.611105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.611105 (E_RNA) where: Base-Base interactions energy: -169.309 where: short stacking energy: -67.116 Base-Backbone interact. energy: -0.814 local terms energy: -119.487745 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: 3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -202.542726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.542726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.542726 (E_RNA) where: Base-Base interactions energy: -70.355 where: short stacking energy: -68.802 Base-Backbone interact. energy: 2.056 local terms energy: -134.243445 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -181.575358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.575358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.575358 (E_RNA) where: Base-Base interactions energy: -60.656 where: short stacking energy: -60.796 Base-Backbone interact. energy: 1.415 local terms energy: -122.334455 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -5.039 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -184.902980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.902980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.902980 (E_RNA) where: Base-Base interactions energy: -65.150 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.620 local terms energy: -119.132919 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -170.901977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.901977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.901977 (E_RNA) where: Base-Base interactions energy: -80.726 where: short stacking energy: -53.757 Base-Backbone interact. energy: -1.295 local terms energy: -88.881804 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -12.468 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -461.510263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.510263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.510263 (E_RNA) where: Base-Base interactions energy: -298.211 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.793 local terms energy: -162.506342 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -35.157 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -459.946810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.946810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.946810 (E_RNA) where: Base-Base interactions energy: -286.086 where: short stacking energy: -144.415 Base-Backbone interact. energy: -1.059 local terms energy: -172.801842 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -30.756 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -364.181478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.181478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.181478 (E_RNA) where: Base-Base interactions energy: -207.808 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.740 local terms energy: -155.632981 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -414.953408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.953408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.953408 (E_RNA) where: Base-Base interactions energy: -251.685 where: short stacking energy: -129.677 Base-Backbone interact. energy: 2.283 local terms energy: -165.550573 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -326.768335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.768335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.768335 (E_RNA) where: Base-Base interactions energy: -184.088 where: short stacking energy: -93.443 Base-Backbone interact. energy: -0.546 local terms energy: -142.134339 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -14.446 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: 7 Temperature: 1.150000 Total energy: -331.547959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.547959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.547959 (E_RNA) where: Base-Base interactions energy: -203.386 where: short stacking energy: -80.134 Base-Backbone interact. energy: -1.260 local terms energy: -126.901158 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -21.593 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -205.696530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.696530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.696530 (E_RNA) where: Base-Base interactions energy: -87.585 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.463 local terms energy: -117.648444 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.432 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -185.944823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.944823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.944823 (E_RNA) where: Base-Base interactions energy: -74.593 where: short stacking energy: -68.382 Base-Backbone interact. energy: -0.230 local terms energy: -111.122452 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -22.874 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -175.568124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.568124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.568124 (E_RNA) where: Base-Base interactions energy: -65.963 where: short stacking energy: -64.022 Base-Backbone interact. energy: -0.341 local terms energy: -109.263905 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -164.196421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.196421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.196421 (E_RNA) where: Base-Base interactions energy: -53.033 where: short stacking energy: -35.633 Base-Backbone interact. energy: 0.640 local terms energy: -111.802987 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -24.523 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -446.892066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.892066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.892066 (E_RNA) where: Base-Base interactions energy: -271.765 where: short stacking energy: -138.289 Base-Backbone interact. energy: -1.570 local terms energy: -173.557438 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -442.602590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.602590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.602590 (E_RNA) where: Base-Base interactions energy: -283.819 where: short stacking energy: -138.426 Base-Backbone interact. energy: 0.580 local terms energy: -159.363785 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -427.874906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.874906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.874906 (E_RNA) where: Base-Base interactions energy: -266.640 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.020 local terms energy: -161.215446 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -359.289011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.289011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.289011 (E_RNA) where: Base-Base interactions energy: -207.634 where: short stacking energy: -117.095 Base-Backbone interact. energy: -1.077 local terms energy: -150.577833 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -383.501596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.501596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.501596 (E_RNA) where: Base-Base interactions energy: -232.428 where: short stacking energy: -103.772 Base-Backbone interact. energy: 0.598 local terms energy: -151.671366 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -23.321 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: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -318.698438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.698438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.698438 (E_RNA) where: Base-Base interactions energy: -186.015 where: short stacking energy: -108.216 Base-Backbone interact. energy: -0.037 local terms energy: -132.646239 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -224.579948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.579948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.579948 (E_RNA) where: Base-Base interactions energy: -92.117 where: short stacking energy: -70.360 Base-Backbone interact. energy: 1.569 local terms energy: -134.032515 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -178.290447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.290447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.290447 (E_RNA) where: Base-Base interactions energy: -65.898 where: short stacking energy: -65.308 Base-Backbone interact. energy: 1.267 local terms energy: -113.659423 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -17.924 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -180.711856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.711856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.711856 (E_RNA) where: Base-Base interactions energy: -72.226 where: short stacking energy: -49.460 Base-Backbone interact. energy: -0.819 local terms energy: -107.667160 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -171.929417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.929417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.929417 (E_RNA) where: Base-Base interactions energy: -57.449 where: short stacking energy: -49.740 Base-Backbone interact. energy: -0.114 local terms energy: -114.365648 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -11.603 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: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -446.734273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.734273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.734273 (E_RNA) where: Base-Base interactions energy: -278.279 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.914 local terms energy: -167.541500 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -478.126019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.126019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.126019 (E_RNA) where: Base-Base interactions energy: -300.088 where: short stacking energy: -161.896 Base-Backbone interact. energy: -1.213 local terms energy: -176.825389 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -441.362360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.362360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.362360 (E_RNA) where: Base-Base interactions energy: -273.096 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.117 local terms energy: -168.149458 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -402.821166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.821166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.821166 (E_RNA) where: Base-Base interactions energy: -262.025 where: short stacking energy: -102.485 Base-Backbone interact. energy: -0.151 local terms energy: -140.645764 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -339.168662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.168662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.168662 (E_RNA) where: Base-Base interactions energy: -198.921 where: short stacking energy: -97.567 Base-Backbone interact. energy: 1.060 local terms energy: -141.307661 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -327.983709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.983709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.983709 (E_RNA) where: Base-Base interactions energy: -189.835 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.276 local terms energy: -137.872514 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -225.711626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.711626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.711626 (E_RNA) where: Base-Base interactions energy: -96.385 where: short stacking energy: -77.170 Base-Backbone interact. energy: 1.224 local terms energy: -130.550837 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -192.460994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.460994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.460994 (E_RNA) where: Base-Base interactions energy: -94.624 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.229 local terms energy: -97.608225 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -178.492036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.492036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.492036 (E_RNA) where: Base-Base interactions energy: -73.838 where: short stacking energy: -55.561 Base-Backbone interact. energy: -1.033 local terms energy: -103.621591 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -174.539348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.539348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.539348 (E_RNA) where: Base-Base interactions energy: -66.730 where: short stacking energy: -64.777 Base-Backbone interact. energy: 0.391 local terms energy: -108.200163 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -528.421152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.421152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421152 (E_RNA) where: Base-Base interactions energy: -341.730 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.339 local terms energy: -186.352317 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -438.495633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.495633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.495633 (E_RNA) where: Base-Base interactions energy: -258.343 where: short stacking energy: -137.795 Base-Backbone interact. energy: -0.819 local terms energy: -179.333517 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -25.989 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: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -473.140848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.140848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.140848 (E_RNA) where: Base-Base interactions energy: -293.161 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.062 local terms energy: -179.918075 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -408.067667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.067667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.067667 (E_RNA) where: Base-Base interactions energy: -268.718 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.310 local terms energy: -139.038946 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -328.655399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.655399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.655399 (E_RNA) where: Base-Base interactions energy: -169.067 where: short stacking energy: -92.695 Base-Backbone interact. energy: -1.462 local terms energy: -158.126793 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -315.365668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.365668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.365668 (E_RNA) where: Base-Base interactions energy: -168.415 where: short stacking energy: -108.854 Base-Backbone interact. energy: -1.153 local terms energy: -145.797779 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -20.654 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -226.807934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.807934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.807934 (E_RNA) where: Base-Base interactions energy: -95.701 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.700 local terms energy: -130.407696 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -192.131956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.131956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.131956 (E_RNA) where: Base-Base interactions energy: -79.145 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.532 local terms energy: -112.454843 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -185.471337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.471337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.471337 (E_RNA) where: Base-Base interactions energy: -72.379 where: short stacking energy: -60.161 Base-Backbone interact. energy: 0.016 local terms energy: -113.108479 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -173.448115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.448115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.448115 (E_RNA) where: Base-Base interactions energy: -62.217 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.691 local terms energy: -110.540091 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -502.374372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.374372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.374372 (E_RNA) where: Base-Base interactions energy: -318.487 where: short stacking energy: -136.293 Base-Backbone interact. energy: -2.316 local terms energy: -181.571066 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -41.090 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: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -482.968200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.968200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.968200 (E_RNA) where: Base-Base interactions energy: -311.269 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.183 local terms energy: -171.516340 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -422.268020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.268020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.268020 (E_RNA) where: Base-Base interactions energy: -264.604 where: short stacking energy: -108.169 Base-Backbone interact. energy: -0.708 local terms energy: -156.955515 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -427.679429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.679429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.679429 (E_RNA) where: Base-Base interactions energy: -285.521 where: short stacking energy: -135.043 Base-Backbone interact. energy: 2.575 local terms energy: -144.733274 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -25.028 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -352.544738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.544738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.544738 (E_RNA) where: Base-Base interactions energy: -227.158 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.605 local terms energy: -124.780840 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -312.001867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.001867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.001867 (E_RNA) where: Base-Base interactions energy: -180.478 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.263 local terms energy: -131.261070 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -237.847692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.847692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.847692 (E_RNA) where: Base-Base interactions energy: -100.178 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.157 local terms energy: -137.512471 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -20.026 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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -211.482361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.482361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.482361 (E_RNA) where: Base-Base interactions energy: -91.489 where: short stacking energy: -69.748 Base-Backbone interact. energy: -0.984 local terms energy: -119.009363 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -177.030077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.030077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.030077 (E_RNA) where: Base-Base interactions energy: -57.669 where: short stacking energy: -53.521 Base-Backbone interact. energy: -0.883 local terms energy: -118.477827 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: 1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -167.283218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.283218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.283218 (E_RNA) where: Base-Base interactions energy: -61.298 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.511 local terms energy: -105.475047 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -540.327022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.327022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327022 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -175.218 Base-Backbone interact. energy: -1.115 local terms energy: -198.705998 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -45.837 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -480.219069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.219069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.219069 (E_RNA) where: Base-Base interactions energy: -296.572 where: short stacking energy: -149.175 Base-Backbone interact. energy: -2.505 local terms energy: -181.142437 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -444.868548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.868548 (E_RNA) where: Base-Base interactions energy: -290.368 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.445 local terms energy: -154.055123 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -366.295325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.295325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.295325 (E_RNA) where: Base-Base interactions energy: -229.178 where: short stacking energy: -89.748 Base-Backbone interact. energy: -0.929 local terms energy: -136.189057 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -12.437 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -349.604349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.604349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.604349 (E_RNA) where: Base-Base interactions energy: -206.436 where: short stacking energy: -114.416 Base-Backbone interact. energy: 1.488 local terms energy: -144.656411 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -365.933694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.933694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.933694 (E_RNA) where: Base-Base interactions energy: -218.541 where: short stacking energy: -118.017 Base-Backbone interact. energy: 0.376 local terms energy: -147.769011 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -29.379 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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -237.518902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.518902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.518902 (E_RNA) where: Base-Base interactions energy: -105.348 where: short stacking energy: -70.042 Base-Backbone interact. energy: -0.920 local terms energy: -131.251245 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -201.850157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.850157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.850157 (E_RNA) where: Base-Base interactions energy: -93.898 where: short stacking energy: -62.681 Base-Backbone interact. energy: -0.331 local terms energy: -107.620953 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: 1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -168.446738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.446738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.446738 (E_RNA) where: Base-Base interactions energy: -64.105 where: short stacking energy: -57.818 Base-Backbone interact. energy: -1.165 local terms energy: -103.176345 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: 4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -163.444153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.444153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.444153 (E_RNA) where: Base-Base interactions energy: -61.264 where: short stacking energy: -61.264 Base-Backbone interact. energy: 0.246 local terms energy: -102.425705 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -532.898025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.898025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.898025 (E_RNA) where: Base-Base interactions energy: -339.119 where: short stacking energy: -180.357 Base-Backbone interact. energy: -0.914 local terms energy: -192.864507 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -53.668 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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -468.586987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.586987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.586987 (E_RNA) where: Base-Base interactions energy: -310.474 where: short stacking energy: -145.089 Base-Backbone interact. energy: -1.073 local terms energy: -157.040069 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -460.970159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.970159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.970159 (E_RNA) where: Base-Base interactions energy: -294.303 where: short stacking energy: -139.087 Base-Backbone interact. energy: 1.569 local terms energy: -168.235505 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -410.004273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.004273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.004273 (E_RNA) where: Base-Base interactions energy: -265.688 where: short stacking energy: -101.057 Base-Backbone interact. energy: -1.403 local terms energy: -142.913965 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -399.194325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.194325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.194325 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.988 local terms energy: -162.733032 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -348.595800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.595800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.595800 (E_RNA) where: Base-Base interactions energy: -201.466 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.318 local terms energy: -146.811785 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -240.205978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.205978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.205978 (E_RNA) where: Base-Base interactions energy: -109.841 where: short stacking energy: -79.073 Base-Backbone interact. energy: 0.811 local terms energy: -131.175979 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -181.309812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.309812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.309812 (E_RNA) where: Base-Base interactions energy: -75.187 where: short stacking energy: -69.375 Base-Backbone interact. energy: -1.304 local terms energy: -104.819026 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -14.017 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: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -166.196906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.196906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.196906 (E_RNA) where: Base-Base interactions energy: -55.821 where: short stacking energy: -55.869 Base-Backbone interact. energy: 0.324 local terms energy: -110.699824 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: 4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -158.310336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.310336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.310336 (E_RNA) where: Base-Base interactions energy: -69.400 where: short stacking energy: -48.254 Base-Backbone interact. energy: -0.727 local terms energy: -88.183728 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: 4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -526.621153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621153 (E_RNA) where: Base-Base interactions energy: -333.118 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.408 local terms energy: -193.094940 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -481.778067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.778067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.778067 (E_RNA) where: Base-Base interactions energy: -313.693 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.681 local terms energy: -167.403627 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -444.315666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.315666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.315666 (E_RNA) where: Base-Base interactions energy: -290.316 where: short stacking energy: -132.298 Base-Backbone interact. energy: -1.148 local terms energy: -152.852165 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -403.408636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.408636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.408636 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.549 local terms energy: -138.357498 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -350.680607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.680607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680607 (E_RNA) where: Base-Base interactions energy: -194.258 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.715 local terms energy: -155.707713 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -366.604291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.604291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.604291 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -102.358 Base-Backbone interact. energy: -0.547 local terms energy: -156.861383 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -259.366460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.366460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.366460 (E_RNA) where: Base-Base interactions energy: -130.748 where: short stacking energy: -86.513 Base-Backbone interact. energy: -0.586 local terms energy: -128.032778 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -187.774714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.774714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.774714 (E_RNA) where: Base-Base interactions energy: -80.167 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.687 local terms energy: -106.921231 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -1.217 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: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -189.911140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.911140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.911140 (E_RNA) where: Base-Base interactions energy: -79.523 where: short stacking energy: -64.638 Base-Backbone interact. energy: -0.913 local terms energy: -109.475392 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -0.880 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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -201.497150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.497150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.497150 (E_RNA) where: Base-Base interactions energy: -90.459 where: short stacking energy: -52.555 Base-Backbone interact. energy: 0.400 local terms energy: -111.438012 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -6.393 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -536.063874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.063874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.063874 (E_RNA) where: Base-Base interactions energy: -350.066 where: short stacking energy: -160.243 Base-Backbone interact. energy: -1.094 local terms energy: -184.904460 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -43.810 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: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -478.952712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.952712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.952712 (E_RNA) where: Base-Base interactions energy: -306.093 where: short stacking energy: -146.516 Base-Backbone interact. energy: 0.524 local terms energy: -173.383548 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -35.415 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: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -446.554083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.554083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.554083 (E_RNA) where: Base-Base interactions energy: -266.961 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.892 local terms energy: -178.701258 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -40.114 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -354.841959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.841959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.841959 (E_RNA) where: Base-Base interactions energy: -204.779 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.892 local terms energy: -149.171420 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -374.512991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.512991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.512991 (E_RNA) where: Base-Base interactions energy: -218.009 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.379 local terms energy: -156.125126 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -30.525 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: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -377.883466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.883466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.883466 (E_RNA) where: Base-Base interactions energy: -233.594 where: short stacking energy: -111.740 Base-Backbone interact. energy: -2.213 local terms energy: -142.077059 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -243.588479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.588479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.588479 (E_RNA) where: Base-Base interactions energy: -122.539 where: short stacking energy: -84.128 Base-Backbone interact. energy: -0.527 local terms energy: -120.522577 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.837 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -183.132112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.132112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.132112 (E_RNA) where: Base-Base interactions energy: -71.013 where: short stacking energy: -70.954 Base-Backbone interact. energy: -0.412 local terms energy: -111.706722 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -184.123305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.123305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.123305 (E_RNA) where: Base-Base interactions energy: -68.058 where: short stacking energy: -64.227 Base-Backbone interact. energy: -1.096 local terms energy: -114.969599 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -170.518021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.518021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.518021 (E_RNA) where: Base-Base interactions energy: -69.277 where: short stacking energy: -60.239 Base-Backbone interact. energy: -0.709 local terms energy: -100.532371 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.928 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -536.964410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.964410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.964410 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -173.648 Base-Backbone interact. energy: -0.454 local terms energy: -177.420232 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -42.168 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -492.894876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.894876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.894876 (E_RNA) where: Base-Base interactions energy: -317.046 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.931 local terms energy: -174.918179 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -33.253 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: 16 Temperature: 1.000000 Total energy: -442.234771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.234771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.234771 (E_RNA) where: Base-Base interactions energy: -271.727 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.452 local terms energy: -170.056223 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -364.635382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.635382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.635382 (E_RNA) where: Base-Base interactions energy: -216.623 where: short stacking energy: -126.422 Base-Backbone interact. energy: -1.416 local terms energy: -146.596451 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -396.353590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.353590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.353590 (E_RNA) where: Base-Base interactions energy: -252.787 where: short stacking energy: -120.138 Base-Backbone interact. energy: 2.143 local terms energy: -145.710422 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -28.009 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -343.292324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.292324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.292324 (E_RNA) where: Base-Base interactions energy: -195.066 where: short stacking energy: -98.512 Base-Backbone interact. energy: 1.289 local terms energy: -149.515998 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -261.443904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.443904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.443904 (E_RNA) where: Base-Base interactions energy: -134.238 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.266 local terms energy: -126.939672 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -188.840686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.840686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.840686 (E_RNA) where: Base-Base interactions energy: -75.222 where: short stacking energy: -70.931 Base-Backbone interact. energy: -0.129 local terms energy: -113.488940 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -175.625538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.625538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.625538 (E_RNA) where: Base-Base interactions energy: -83.031 where: short stacking energy: -80.551 Base-Backbone interact. energy: -0.620 local terms energy: -91.975172 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: 3.472 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -165.156294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.156294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.156294 (E_RNA) where: Base-Base interactions energy: -64.833 where: short stacking energy: -56.967 Base-Backbone interact. energy: -0.657 local terms energy: -99.666233 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: 0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -529.978241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.978241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.978241 (E_RNA) where: Base-Base interactions energy: -344.181 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.784 local terms energy: -185.013172 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -447.021035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.021035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.021035 (E_RNA) where: Base-Base interactions energy: -274.873 where: short stacking energy: -153.735 Base-Backbone interact. energy: 0.652 local terms energy: -172.799655 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -483.359021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.359021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.359021 (E_RNA) where: Base-Base interactions energy: -332.911 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.882 local terms energy: -149.565874 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -416.569540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.569540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.569540 (E_RNA) where: Base-Base interactions energy: -254.733 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.250 local terms energy: -161.587041 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -33.863 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -335.849974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.849974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.849974 (E_RNA) where: Base-Base interactions energy: -188.168 where: short stacking energy: -85.188 Base-Backbone interact. energy: 0.505 local terms energy: -148.186916 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -330.084315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.084315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.084315 (E_RNA) where: Base-Base interactions energy: -189.971 where: short stacking energy: -96.619 Base-Backbone interact. energy: -2.764 local terms energy: -137.348767 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -248.229241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.229241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.229241 (E_RNA) where: Base-Base interactions energy: -108.740 where: short stacking energy: -72.601 Base-Backbone interact. energy: 0.988 local terms energy: -140.477228 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -185.451544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.451544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.451544 (E_RNA) where: Base-Base interactions energy: -62.054 where: short stacking energy: -54.647 Base-Backbone interact. energy: 1.104 local terms energy: -124.501684 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -169.718862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.718862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.718862 (E_RNA) where: Base-Base interactions energy: -62.046 where: short stacking energy: -54.152 Base-Backbone interact. energy: 1.276 local terms energy: -108.948087 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -174.798214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.798214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.798214 (E_RNA) where: Base-Base interactions energy: -64.041 where: short stacking energy: -53.237 Base-Backbone interact. energy: 3.917 local terms energy: -114.674343 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -18.442 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -518.157967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.157967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.157967 (E_RNA) where: Base-Base interactions energy: -343.859 where: short stacking energy: -139.181 Base-Backbone interact. energy: 2.951 local terms energy: -177.250725 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -435.465642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.465642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.465642 (E_RNA) where: Base-Base interactions energy: -264.726 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.166 local terms energy: -170.574008 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -457.426179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.426179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.426179 (E_RNA) where: Base-Base interactions energy: -290.029 where: short stacking energy: -121.096 Base-Backbone interact. energy: -2.156 local terms energy: -165.240601 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -35.794 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -419.482607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.482607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.482607 (E_RNA) where: Base-Base interactions energy: -264.265 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.925 local terms energy: -154.292943 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -338.435991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.435991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.435991 (E_RNA) where: Base-Base interactions energy: -192.596 where: short stacking energy: -97.948 Base-Backbone interact. energy: -1.460 local terms energy: -144.380300 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -370.112499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.112499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.112499 (E_RNA) where: Base-Base interactions energy: -236.212 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.358 local terms energy: -133.541817 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -244.643198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.643198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.643198 (E_RNA) where: Base-Base interactions energy: -126.241 where: short stacking energy: -69.169 Base-Backbone interact. energy: 1.587 local terms energy: -119.989844 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -209.410615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.410615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.410615 (E_RNA) where: Base-Base interactions energy: -92.645 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.342 local terms energy: -116.424330 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -12.108 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -183.085777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.085777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.085777 (E_RNA) where: Base-Base interactions energy: -72.689 where: short stacking energy: -65.245 Base-Backbone interact. energy: 0.527 local terms energy: -110.924370 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -167.662078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.662078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.662078 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -57.951 Base-Backbone interact. energy: -0.415 local terms energy: -101.221919 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -527.222622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.222622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.222622 (E_RNA) where: Base-Base interactions energy: -356.456 where: short stacking energy: -154.018 Base-Backbone interact. energy: -2.574 local terms energy: -168.192291 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -489.922341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.922341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.922341 (E_RNA) where: Base-Base interactions energy: -317.752 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.649 local terms energy: -171.520484 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -33.799 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -462.045096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.045096 (E_RNA) where: Base-Base interactions energy: -293.818 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.580 local terms energy: -167.647093 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -445.666264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.666264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.666264 (E_RNA) where: Base-Base interactions energy: -282.416 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.807 local terms energy: -162.444089 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -323.169199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.169199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.169199 (E_RNA) where: Base-Base interactions energy: -177.217 where: short stacking energy: -109.700 Base-Backbone interact. energy: 0.524 local terms energy: -146.475962 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -323.782537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.782537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.782537 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -101.218 Base-Backbone interact. energy: -0.574 local terms energy: -131.833127 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -8.649 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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -233.848618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.848618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.848618 (E_RNA) where: Base-Base interactions energy: -133.688 where: short stacking energy: -86.689 Base-Backbone interact. energy: 0.452 local terms energy: -100.611996 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -182.885612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.885612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.885612 (E_RNA) where: Base-Base interactions energy: -63.301 where: short stacking energy: -58.828 Base-Backbone interact. energy: 1.892 local terms energy: -121.476836 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -13.160 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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -217.847736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.847736 (E_RNA) where: Base-Base interactions energy: -111.539 where: short stacking energy: -69.299 Base-Backbone interact. energy: -0.613 local terms energy: -105.695523 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -12.778 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: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -164.621725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.621725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.621725 (E_RNA) where: Base-Base interactions energy: -55.852 where: short stacking energy: -46.160 Base-Backbone interact. energy: 0.756 local terms energy: -109.525350 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -533.456019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.456019 (E_RNA) where: Base-Base interactions energy: -352.327 where: short stacking energy: -153.499 Base-Backbone interact. energy: 0.037 local terms energy: -181.166344 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -480.651298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.651298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.651298 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.125 local terms energy: -170.950160 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -34.169 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -456.987442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.987442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.987442 (E_RNA) where: Base-Base interactions energy: -293.754 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.275 local terms energy: -162.958242 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -30.313 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: 20 Temperature: 1.050000 Total energy: -434.928218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.928218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.928218 (E_RNA) where: Base-Base interactions energy: -277.329 where: short stacking energy: -139.302 Base-Backbone interact. energy: 0.624 local terms energy: -158.223583 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -337.949802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.949802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.949802 (E_RNA) where: Base-Base interactions energy: -209.780 where: short stacking energy: -98.820 Base-Backbone interact. energy: -1.030 local terms energy: -127.140373 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -26.317 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -335.022736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.022736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.022736 (E_RNA) where: Base-Base interactions energy: -193.123 where: short stacking energy: -103.385 Base-Backbone interact. energy: -0.155 local terms energy: -141.744576 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -21.998 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -274.194440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.194440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.194440 (E_RNA) where: Base-Base interactions energy: -137.543 where: short stacking energy: -75.399 Base-Backbone interact. energy: 0.677 local terms energy: -137.328287 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -189.681725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.681725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.681725 (E_RNA) where: Base-Base interactions energy: -64.243 where: short stacking energy: -53.184 Base-Backbone interact. energy: -0.732 local terms energy: -124.707258 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -180.887521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.887521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.887521 (E_RNA) where: Base-Base interactions energy: -76.761 where: short stacking energy: -66.239 Base-Backbone interact. energy: 3.622 local terms energy: -107.748541 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: 4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -163.635888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.635888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.635888 (E_RNA) where: Base-Base interactions energy: -77.651 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.640 local terms energy: -85.345005 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: 11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -539.588264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.588264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.588264 (E_RNA) where: Base-Base interactions energy: -364.425 where: short stacking energy: -172.816 Base-Backbone interact. energy: 0.675 local terms energy: -175.838516 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -42.548 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -470.112378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.112378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112378 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.716 local terms energy: -167.649041 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -23.759 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -446.435798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.435798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.435798 (E_RNA) where: Base-Base interactions energy: -277.720 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.218 local terms energy: -168.498488 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -38.466 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -472.817663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.817663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.817663 (E_RNA) where: Base-Base interactions energy: -303.656 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.219 local terms energy: -168.941987 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -339.960480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.960480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.960480 (E_RNA) where: Base-Base interactions energy: -205.836 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.294 local terms energy: -133.830094 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -332.475368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.475368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.475368 (E_RNA) where: Base-Base interactions energy: -189.955 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.797 local terms energy: -141.723383 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -20.681 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -246.373613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.373613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.373613 (E_RNA) where: Base-Base interactions energy: -111.683 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.739 local terms energy: -133.952075 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -184.082561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.082561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.082561 (E_RNA) where: Base-Base interactions energy: -69.244 where: short stacking energy: -66.369 Base-Backbone interact. energy: 0.665 local terms energy: -115.503467 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -202.353195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.353195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.353195 (E_RNA) where: Base-Base interactions energy: -96.604 where: short stacking energy: -65.496 Base-Backbone interact. energy: -1.390 local terms energy: -104.359347 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.296 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -200.273950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.273950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.273950 (E_RNA) where: Base-Base interactions energy: -81.146 where: short stacking energy: -41.022 Base-Backbone interact. energy: -0.573 local terms energy: -118.554527 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -545.873475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.873475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.873475 (E_RNA) where: Base-Base interactions energy: -371.054 where: short stacking energy: -174.897 Base-Backbone interact. energy: -0.615 local terms energy: -174.204557 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -459.618456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.618456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618456 (E_RNA) where: Base-Base interactions energy: -287.449 where: short stacking energy: -137.316 Base-Backbone interact. energy: -0.600 local terms energy: -171.569078 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -476.724479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.724479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.724479 (E_RNA) where: Base-Base interactions energy: -302.151 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.584 local terms energy: -173.989750 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -429.653766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.653766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.653766 (E_RNA) where: Base-Base interactions energy: -268.005 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.067 local terms energy: -161.582005 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -375.705255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.705255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.705255 (E_RNA) where: Base-Base interactions energy: -226.102 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.637 local terms energy: -148.965758 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -335.678846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.678846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.678846 (E_RNA) where: Base-Base interactions energy: -173.446 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.667 local terms energy: -161.566421 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -22.034 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -236.115703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.115703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.115703 (E_RNA) where: Base-Base interactions energy: -108.254 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.298 local terms energy: -127.564034 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.284 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -194.042710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.042710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.042710 (E_RNA) where: Base-Base interactions energy: -64.700 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.264 local terms energy: -129.078352 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.420 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -183.455473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.455473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.455473 (E_RNA) where: Base-Base interactions energy: -66.834 where: short stacking energy: -36.810 Base-Backbone interact. energy: -0.015 local terms energy: -116.606375 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -205.509749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.509749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.509749 (E_RNA) where: Base-Base interactions energy: -121.483 where: short stacking energy: -71.309 Base-Backbone interact. energy: 1.768 local terms energy: -85.794339 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -8.761 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: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -550.180261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.180261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180261 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -162.879 Base-Backbone interact. energy: -2.368 local terms energy: -172.431723 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -42.033 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: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -508.584262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.584262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.584262 (E_RNA) where: Base-Base interactions energy: -329.426 where: short stacking energy: -154.041 Base-Backbone interact. energy: 1.005 local terms energy: -180.162851 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -45.733 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -451.013406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.013406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.013406 (E_RNA) where: Base-Base interactions energy: -295.460 where: short stacking energy: -146.333 Base-Backbone interact. energy: 0.056 local terms energy: -155.609042 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -422.517533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.517533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.517533 (E_RNA) where: Base-Base interactions energy: -260.150 where: short stacking energy: -121.330 Base-Backbone interact. energy: -2.641 local terms energy: -159.726604 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -35.821 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -396.554696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.554696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.554696 (E_RNA) where: Base-Base interactions energy: -243.147 where: short stacking energy: -108.281 Base-Backbone interact. energy: -1.933 local terms energy: -151.475320 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -337.125876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.125876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.125876 (E_RNA) where: Base-Base interactions energy: -190.391 where: short stacking energy: -102.967 Base-Backbone interact. energy: -0.444 local terms energy: -146.290888 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -19.281 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -238.370365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.370365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.370365 (E_RNA) where: Base-Base interactions energy: -99.907 where: short stacking energy: -65.196 Base-Backbone interact. energy: -0.959 local terms energy: -137.504715 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -242.428885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.428885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.428885 (E_RNA) where: Base-Base interactions energy: -113.055 where: short stacking energy: -76.954 Base-Backbone interact. energy: 2.131 local terms energy: -131.504707 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -176.170761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.170761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.170761 (E_RNA) where: Base-Base interactions energy: -61.596 where: short stacking energy: -48.557 Base-Backbone interact. energy: 2.086 local terms energy: -116.660664 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -16.604 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -174.357069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.357069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.357069 (E_RNA) where: Base-Base interactions energy: -71.252 where: short stacking energy: -60.608 Base-Backbone interact. energy: -1.401 local terms energy: -101.704222 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: 5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -552.224640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.224640 (E_RNA) where: Base-Base interactions energy: -368.821 where: short stacking energy: -175.463 Base-Backbone interact. energy: -1.646 local terms energy: -181.757745 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -503.369917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.369917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.369917 (E_RNA) where: Base-Base interactions energy: -323.167 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.040 local terms energy: -180.162399 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -445.159385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.159385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.159385 (E_RNA) where: Base-Base interactions energy: -282.748 where: short stacking energy: -120.368 Base-Backbone interact. energy: 1.072 local terms energy: -163.484010 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -415.038577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.038577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.038577 (E_RNA) where: Base-Base interactions energy: -272.677 where: short stacking energy: -129.557 Base-Backbone interact. energy: 1.145 local terms energy: -143.505979 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -388.629963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.629963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.629963 (E_RNA) where: Base-Base interactions energy: -241.591 where: short stacking energy: -129.025 Base-Backbone interact. energy: -0.323 local terms energy: -146.715779 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -304.878356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.878356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.878356 (E_RNA) where: Base-Base interactions energy: -169.831 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.799 local terms energy: -134.248764 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -249.145022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.145022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.145022 (E_RNA) where: Base-Base interactions energy: -117.989 where: short stacking energy: -71.326 Base-Backbone interact. energy: -1.874 local terms energy: -129.281910 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -204.380580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.380580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.380580 (E_RNA) where: Base-Base interactions energy: -88.435 where: short stacking energy: -74.372 Base-Backbone interact. energy: -0.161 local terms energy: -115.785112 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -189.273133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.273133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.273133 (E_RNA) where: Base-Base interactions energy: -75.835 where: short stacking energy: -45.432 Base-Backbone interact. energy: -1.240 local terms energy: -112.198075 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -18.131 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: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -198.422320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.422320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.422320 (E_RNA) where: Base-Base interactions energy: -68.788 where: short stacking energy: -68.788 Base-Backbone interact. energy: 0.214 local terms energy: -129.848059 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -540.983860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.983860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.983860 (E_RNA) where: Base-Base interactions energy: -367.202 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.275 local terms energy: -173.506955 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -448.804662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.804662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.804662 (E_RNA) where: Base-Base interactions energy: -282.071 where: short stacking energy: -129.287 Base-Backbone interact. energy: -0.591 local terms energy: -166.142202 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -479.296868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.296868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.296868 (E_RNA) where: Base-Base interactions energy: -307.740 where: short stacking energy: -143.878 Base-Backbone interact. energy: 0.903 local terms energy: -172.459510 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -407.935868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.935868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.935868 (E_RNA) where: Base-Base interactions energy: -256.137 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.456 local terms energy: -151.342497 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -398.633035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.633035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.633035 (E_RNA) where: Base-Base interactions energy: -248.749 where: short stacking energy: -108.231 Base-Backbone interact. energy: -1.252 local terms energy: -148.632396 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -20.054 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -291.070954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.070954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.070954 (E_RNA) where: Base-Base interactions energy: -156.321 where: short stacking energy: -77.968 Base-Backbone interact. energy: -2.078 local terms energy: -132.672074 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -10.755 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -330.969195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.969195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.969195 (E_RNA) where: Base-Base interactions energy: -187.033 where: short stacking energy: -106.801 Base-Backbone interact. energy: 2.252 local terms energy: -146.188514 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -196.219691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.219691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.219691 (E_RNA) where: Base-Base interactions energy: -69.385 where: short stacking energy: -58.641 Base-Backbone interact. energy: -1.406 local terms energy: -125.427813 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -7.250 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: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -169.797170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.797170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.797170 (E_RNA) where: Base-Base interactions energy: -68.984 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.281 local terms energy: -100.531452 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -156.321387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.321387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.321387 (E_RNA) where: Base-Base interactions energy: -47.702 where: short stacking energy: -38.309 Base-Backbone interact. energy: 1.770 local terms energy: -110.389447 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -545.158956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.158956 (E_RNA) where: Base-Base interactions energy: -378.861 where: short stacking energy: -168.753 Base-Backbone interact. energy: -1.057 local terms energy: -165.241586 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -465.631646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.631646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.631646 (E_RNA) where: Base-Base interactions energy: -295.855 where: short stacking energy: -134.106 Base-Backbone interact. energy: 0.538 local terms energy: -170.315451 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -484.717517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.717517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.717517 (E_RNA) where: Base-Base interactions energy: -317.895 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.152 local terms energy: -166.670350 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -423.217141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.217141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.217141 (E_RNA) where: Base-Base interactions energy: -276.301 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.087 local terms energy: -146.829419 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -397.182156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.182156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.182156 (E_RNA) where: Base-Base interactions energy: -262.881 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.479 local terms energy: -133.822280 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -283.334987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.334987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.334987 (E_RNA) where: Base-Base interactions energy: -157.010 where: short stacking energy: -90.297 Base-Backbone interact. energy: -1.117 local terms energy: -125.207405 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -327.247854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.247854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.247854 (E_RNA) where: Base-Base interactions energy: -197.548 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.909 local terms energy: -128.791360 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -193.324446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.324446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.324446 (E_RNA) where: Base-Base interactions energy: -92.354 where: short stacking energy: -54.094 Base-Backbone interact. energy: -0.618 local terms energy: -100.352388 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -185.124500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.124500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.124500 (E_RNA) where: Base-Base interactions energy: -79.100 where: short stacking energy: -73.224 Base-Backbone interact. energy: -0.878 local terms energy: -105.145940 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -168.692847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.692847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.692847 (E_RNA) where: Base-Base interactions energy: -55.646 where: short stacking energy: -49.534 Base-Backbone interact. energy: -0.956 local terms energy: -112.090995 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.198 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -560.992160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992160 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -168.464 Base-Backbone interact. energy: -3.496 local terms energy: -183.163508 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -503.462407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.462407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462407 (E_RNA) where: Base-Base interactions energy: -324.707 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.376 local terms energy: -178.379066 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -453.109371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.109371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.109371 (E_RNA) where: Base-Base interactions energy: -283.198 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.371 local terms energy: -169.540658 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -34.446 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -405.514603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.514603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.514603 (E_RNA) where: Base-Base interactions energy: -261.752 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.529 local terms energy: -143.234010 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -26.021 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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -394.015556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.015556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.015556 (E_RNA) where: Base-Base interactions energy: -242.779 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.018 local terms energy: -151.219070 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -391.831422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.831422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.831422 (E_RNA) where: Base-Base interactions energy: -233.365 where: short stacking energy: -101.790 Base-Backbone interact. energy: -1.255 local terms energy: -157.211670 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -240.096365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.096365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.096365 (E_RNA) where: Base-Base interactions energy: -127.825 where: short stacking energy: -70.544 Base-Backbone interact. energy: 0.669 local terms energy: -112.941051 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -180.168512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.168512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.168512 (E_RNA) where: Base-Base interactions energy: -77.213 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.334 local terms energy: -102.621996 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -169.873719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.873719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.873719 (E_RNA) where: Base-Base interactions energy: -49.132 where: short stacking energy: -42.498 Base-Backbone interact. energy: 0.563 local terms energy: -121.304137 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -153.857986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.857986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.857986 (E_RNA) where: Base-Base interactions energy: -53.262 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.530 local terms energy: -100.065593 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -17.188 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -544.547700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.547700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.547700 (E_RNA) where: Base-Base interactions energy: -370.633 where: short stacking energy: -143.557 Base-Backbone interact. energy: -1.053 local terms energy: -172.861614 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -498.666510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.666510 (E_RNA) where: Base-Base interactions energy: -318.819 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.172 local terms energy: -179.675762 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -463.442066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.442066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.442066 (E_RNA) where: Base-Base interactions energy: -294.795 where: short stacking energy: -144.321 Base-Backbone interact. energy: -1.249 local terms energy: -167.398695 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -397.987024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.987024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.987024 (E_RNA) where: Base-Base interactions energy: -248.837 where: short stacking energy: -100.493 Base-Backbone interact. energy: -1.020 local terms energy: -148.130238 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.464 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -400.378049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.378049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.378049 (E_RNA) where: Base-Base interactions energy: -255.629 where: short stacking energy: -119.966 Base-Backbone interact. energy: 0.888 local terms energy: -145.636793 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.876 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -389.088796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.088796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.088796 (E_RNA) where: Base-Base interactions energy: -247.047 where: short stacking energy: -123.984 Base-Backbone interact. energy: -1.657 local terms energy: -140.384784 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -263.361705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.361705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.361705 (E_RNA) where: Base-Base interactions energy: -130.162 where: short stacking energy: -85.073 Base-Backbone interact. energy: -0.766 local terms energy: -132.433195 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -215.796055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.796055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.796055 (E_RNA) where: Base-Base interactions energy: -83.281 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.107 local terms energy: -132.407935 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -167.431348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.431348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.431348 (E_RNA) where: Base-Base interactions energy: -57.538 where: short stacking energy: -42.723 Base-Backbone interact. energy: -0.217 local terms energy: -109.676628 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -178.854582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.854582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.854582 (E_RNA) where: Base-Base interactions energy: -79.511 where: short stacking energy: -48.050 Base-Backbone interact. energy: -0.226 local terms energy: -99.117114 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: 2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -557.302009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.302009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.302009 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -165.789 Base-Backbone interact. energy: 1.012 local terms energy: -185.156925 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -500.076131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.076131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.076131 (E_RNA) where: Base-Base interactions energy: -316.087 where: short stacking energy: -172.437 Base-Backbone interact. energy: 0.457 local terms energy: -184.445735 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -454.864060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.864060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.864060 (E_RNA) where: Base-Base interactions energy: -300.738 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.790 local terms energy: -153.335896 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -434.023091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.023091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.023091 (E_RNA) where: Base-Base interactions energy: -282.915 where: short stacking energy: -115.967 Base-Backbone interact. energy: -0.531 local terms energy: -150.576947 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -380.087111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.087111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.087111 (E_RNA) where: Base-Base interactions energy: -233.538 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.633 local terms energy: -145.915489 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -368.263324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.263324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.263324 (E_RNA) where: Base-Base interactions energy: -233.098 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.208 local terms energy: -134.957987 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -258.038229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.038229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.038229 (E_RNA) where: Base-Base interactions energy: -137.352 where: short stacking energy: -98.431 Base-Backbone interact. energy: -2.237 local terms energy: -118.448526 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -205.867016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.867016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.867016 (E_RNA) where: Base-Base interactions energy: -88.356 where: short stacking energy: -81.652 Base-Backbone interact. energy: -0.316 local terms energy: -117.195016 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -15.180 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -178.613364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.613364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.613364 (E_RNA) where: Base-Base interactions energy: -62.542 where: short stacking energy: -45.821 Base-Backbone interact. energy: -0.580 local terms energy: -115.491960 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -166.726551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.726551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.726551 (E_RNA) where: Base-Base interactions energy: -54.388 where: short stacking energy: -44.706 Base-Backbone interact. energy: -2.113 local terms energy: -110.225871 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -11.874 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -541.518910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.518910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.518910 (E_RNA) where: Base-Base interactions energy: -355.901 where: short stacking energy: -162.829 Base-Backbone interact. energy: -2.636 local terms energy: -182.981409 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -503.828254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.828254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.828254 (E_RNA) where: Base-Base interactions energy: -336.644 where: short stacking energy: -169.925 Base-Backbone interact. energy: 0.198 local terms energy: -167.382257 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -457.320894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.320894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.320894 (E_RNA) where: Base-Base interactions energy: -293.372 where: short stacking energy: -147.410 Base-Backbone interact. energy: 0.516 local terms energy: -164.465208 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -428.841232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.841232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.841232 (E_RNA) where: Base-Base interactions energy: -264.119 where: short stacking energy: -114.941 Base-Backbone interact. energy: -1.481 local terms energy: -163.240888 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -401.154323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.154323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.154323 (E_RNA) where: Base-Base interactions energy: -236.359 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.448 local terms energy: -164.347376 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -366.848273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.848273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.848273 (E_RNA) where: Base-Base interactions energy: -221.038 where: short stacking energy: -103.835 Base-Backbone interact. energy: -1.375 local terms energy: -144.435285 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -245.398554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.398554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.398554 (E_RNA) where: Base-Base interactions energy: -135.455 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.273 local terms energy: -109.670313 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -205.576768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.576768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.576768 (E_RNA) where: Base-Base interactions energy: -93.827 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.244 local terms energy: -111.505488 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -183.774790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.774790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.774790 (E_RNA) where: Base-Base interactions energy: -71.039 where: short stacking energy: -65.407 Base-Backbone interact. energy: -0.615 local terms energy: -112.121201 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -177.722502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.722502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.722502 (E_RNA) where: Base-Base interactions energy: -72.055 where: short stacking energy: -45.771 Base-Backbone interact. energy: -0.371 local terms energy: -105.296518 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -553.786327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786327 (E_RNA) where: Base-Base interactions energy: -378.833 where: short stacking energy: -163.920 Base-Backbone interact. energy: 0.753 local terms energy: -175.706871 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -500.077387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.077387 (E_RNA) where: Base-Base interactions energy: -334.299 where: short stacking energy: -152.283 Base-Backbone interact. energy: 2.302 local terms energy: -168.079985 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -431.031609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.031609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.031609 (E_RNA) where: Base-Base interactions energy: -284.077 where: short stacking energy: -132.515 Base-Backbone interact. energy: 2.551 local terms energy: -149.504974 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -386.615569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.615569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.615569 (E_RNA) where: Base-Base interactions energy: -253.180 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.470 local terms energy: -132.966417 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -424.371135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.371135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.371135 (E_RNA) where: Base-Base interactions energy: -280.441 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.714 local terms energy: -143.215676 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -337.733359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.733359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.733359 (E_RNA) where: Base-Base interactions energy: -195.942 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.625 local terms energy: -141.166926 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -251.801622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.801622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.801622 (E_RNA) where: Base-Base interactions energy: -122.456 where: short stacking energy: -79.343 Base-Backbone interact. energy: -0.840 local terms energy: -128.505930 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -216.768429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.768429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.768429 (E_RNA) where: Base-Base interactions energy: -105.224 where: short stacking energy: -60.096 Base-Backbone interact. energy: 0.938 local terms energy: -112.482119 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -22.804 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -189.083879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.083879 (E_RNA) where: Base-Base interactions energy: -68.270 where: short stacking energy: -52.270 Base-Backbone interact. energy: -0.541 local terms energy: -120.272154 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -14.451 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -177.082233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.082233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.082233 (E_RNA) where: Base-Base interactions energy: -65.669 where: short stacking energy: -48.408 Base-Backbone interact. energy: -0.249 local terms energy: -111.164073 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -518.141289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.141289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.141289 (E_RNA) where: Base-Base interactions energy: -331.044 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.514 local terms energy: -186.584254 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -531.808119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.808119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.808119 (E_RNA) where: Base-Base interactions energy: -360.969 where: short stacking energy: -168.281 Base-Backbone interact. energy: -1.418 local terms energy: -169.421253 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -45.379 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: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -457.599659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.599659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.599659 (E_RNA) where: Base-Base interactions energy: -288.665 where: short stacking energy: -136.757 Base-Backbone interact. energy: -2.253 local terms energy: -166.681384 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -392.179270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.179270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.179270 (E_RNA) where: Base-Base interactions energy: -236.733 where: short stacking energy: -110.998 Base-Backbone interact. energy: -2.523 local terms energy: -152.923769 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -409.450615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.450615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.450615 (E_RNA) where: Base-Base interactions energy: -262.166 where: short stacking energy: -124.360 Base-Backbone interact. energy: -0.485 local terms energy: -146.800056 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -345.718337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.718337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.718337 (E_RNA) where: Base-Base interactions energy: -201.078 where: short stacking energy: -105.559 Base-Backbone interact. energy: 0.246 local terms energy: -144.886761 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -257.919853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.919853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.919853 (E_RNA) where: Base-Base interactions energy: -124.064 where: short stacking energy: -81.564 Base-Backbone interact. energy: -0.110 local terms energy: -133.745866 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.100 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: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -225.231583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.231583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.231583 (E_RNA) where: Base-Base interactions energy: -114.550 where: short stacking energy: -68.592 Base-Backbone interact. energy: -0.417 local terms energy: -110.264822 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -175.045739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.045739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.045739 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -58.878 Base-Backbone interact. energy: -0.778 local terms energy: -111.091580 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: 0.022 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: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -173.492011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.492011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.492011 (E_RNA) where: Base-Base interactions energy: -62.588 where: short stacking energy: -53.983 Base-Backbone interact. energy: 2.778 local terms energy: -113.682331 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -506.123839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.123839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123839 (E_RNA) where: Base-Base interactions energy: -324.899 where: short stacking energy: -159.854 Base-Backbone interact. energy: 1.036 local terms energy: -182.260585 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -534.098937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.098937 (E_RNA) where: Base-Base interactions energy: -346.220 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.831 local terms energy: -187.047173 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -46.784 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -454.811745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.811745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.811745 (E_RNA) where: Base-Base interactions energy: -293.258 where: short stacking energy: -139.414 Base-Backbone interact. energy: 0.134 local terms energy: -161.687982 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -34.112 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: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -394.471374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.471374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.471374 (E_RNA) where: Base-Base interactions energy: -242.639 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.111 local terms energy: -151.721730 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -425.466217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.466217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.466217 (E_RNA) where: Base-Base interactions energy: -277.927 where: short stacking energy: -108.316 Base-Backbone interact. energy: -1.314 local terms energy: -146.225539 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -323.835382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.835382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.835382 (E_RNA) where: Base-Base interactions energy: -185.999 where: short stacking energy: -99.142 Base-Backbone interact. energy: 1.714 local terms energy: -139.550313 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -347.715541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.715541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.715541 (E_RNA) where: Base-Base interactions energy: -225.025 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.941 local terms energy: -121.749002 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -233.410924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.410924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.410924 (E_RNA) where: Base-Base interactions energy: -114.197 where: short stacking energy: -79.530 Base-Backbone interact. energy: 1.099 local terms energy: -120.313152 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -175.095151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.095151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.095151 (E_RNA) where: Base-Base interactions energy: -65.194 where: short stacking energy: -62.570 Base-Backbone interact. energy: -0.228 local terms energy: -109.673127 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -193.456668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.456668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.456668 (E_RNA) where: Base-Base interactions energy: -84.506 where: short stacking energy: -56.168 Base-Backbone interact. energy: -1.788 local terms energy: -107.162404 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -565.711751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.711751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.711751 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -162.299 Base-Backbone interact. energy: -1.094 local terms energy: -180.497470 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -42.568 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -510.047768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.047768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.047768 (E_RNA) where: Base-Base interactions energy: -331.310 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.696 local terms energy: -178.042556 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -452.296918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.296918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.296918 (E_RNA) where: Base-Base interactions energy: -288.813 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.136 local terms energy: -163.347637 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -436.992169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.992169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.992169 (E_RNA) where: Base-Base interactions energy: -270.880 where: short stacking energy: -134.749 Base-Backbone interact. energy: 0.641 local terms energy: -166.753447 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -444.630328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.630328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.630328 (E_RNA) where: Base-Base interactions energy: -290.001 where: short stacking energy: -124.313 Base-Backbone interact. energy: -0.281 local terms energy: -154.348257 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -348.134730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.134730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.134730 (E_RNA) where: Base-Base interactions energy: -203.715 where: short stacking energy: -120.567 Base-Backbone interact. energy: -0.119 local terms energy: -144.300894 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -311.593795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.593795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.593795 (E_RNA) where: Base-Base interactions energy: -176.233 where: short stacking energy: -102.623 Base-Backbone interact. energy: -0.101 local terms energy: -135.259415 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -221.509806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.509806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.509806 (E_RNA) where: Base-Base interactions energy: -106.099 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.233 local terms energy: -115.177421 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -16.172 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -185.788530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.788530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.788530 (E_RNA) where: Base-Base interactions energy: -68.700 where: short stacking energy: -57.851 Base-Backbone interact. energy: -0.368 local terms energy: -116.719572 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -160.505620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.505620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.505620 (E_RNA) where: Base-Base interactions energy: -62.819 where: short stacking energy: -41.097 Base-Backbone interact. energy: 2.787 local terms energy: -100.473642 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -543.789368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.789368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789368 (E_RNA) where: Base-Base interactions energy: -353.923 where: short stacking energy: -145.413 Base-Backbone interact. energy: -1.339 local terms energy: -188.526606 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -505.638799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.638799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.638799 (E_RNA) where: Base-Base interactions energy: -328.056 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.070 local terms energy: -177.512143 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -447.448498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.448498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.448498 (E_RNA) where: Base-Base interactions energy: -286.977 where: short stacking energy: -134.712 Base-Backbone interact. energy: -1.024 local terms energy: -159.447290 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -443.188598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.188598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.188598 (E_RNA) where: Base-Base interactions energy: -270.594 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.493 local terms energy: -172.101748 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -35.855 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -410.309545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.309545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.309545 (E_RNA) where: Base-Base interactions energy: -256.903 where: short stacking energy: -128.198 Base-Backbone interact. energy: -0.001 local terms energy: -153.405135 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -340.395901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.395901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.395901 (E_RNA) where: Base-Base interactions energy: -209.063 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.497 local terms energy: -130.835892 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -19.538 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -318.334737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.334737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.334737 (E_RNA) where: Base-Base interactions energy: -191.563 where: short stacking energy: -89.640 Base-Backbone interact. energy: -1.286 local terms energy: -125.486064 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -237.523682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.523682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.523682 (E_RNA) where: Base-Base interactions energy: -117.476 where: short stacking energy: -69.398 Base-Backbone interact. energy: -2.298 local terms energy: -117.749240 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -4.771 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -198.320978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.320978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.320978 (E_RNA) where: Base-Base interactions energy: -81.197 where: short stacking energy: -79.256 Base-Backbone interact. energy: 0.017 local terms energy: -117.141354 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -14.745 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: 35 Temperature: 1.350000 Total energy: -166.573950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.573950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.573950 (E_RNA) where: Base-Base interactions energy: -57.327 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.218 local terms energy: -109.029054 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: 0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -551.394742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.394742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.394742 (E_RNA) where: Base-Base interactions energy: -372.496 where: short stacking energy: -180.330 Base-Backbone interact. energy: -1.054 local terms energy: -177.844546 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.189 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -504.978690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.978690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.978690 (E_RNA) where: Base-Base interactions energy: -314.648 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.052 local terms energy: -190.278733 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -481.448953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.448953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.448953 (E_RNA) where: Base-Base interactions energy: -313.798 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.491 local terms energy: -167.159530 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -428.142758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.142758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.142758 (E_RNA) where: Base-Base interactions energy: -266.028 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.699 local terms energy: -161.416452 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -37.136 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -354.858746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.858746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.858746 (E_RNA) where: Base-Base interactions energy: -211.848 where: short stacking energy: -107.473 Base-Backbone interact. energy: -2.171 local terms energy: -140.840152 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -20.527 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -348.129508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.129508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.129508 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.992 local terms energy: -139.108014 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -336.779101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.779101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.779101 (E_RNA) where: Base-Base interactions energy: -205.562 where: short stacking energy: -101.832 Base-Backbone interact. energy: -1.244 local terms energy: -129.973047 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -190.532977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.532977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.532977 (E_RNA) where: Base-Base interactions energy: -78.505 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.533 local terms energy: -111.494316 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -195.947757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.947757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.947757 (E_RNA) where: Base-Base interactions energy: -78.761 where: short stacking energy: -65.066 Base-Backbone interact. energy: -0.284 local terms energy: -116.902918 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -14.098 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -161.169675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.169675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.169675 (E_RNA) where: Base-Base interactions energy: -58.129 where: short stacking energy: -51.952 Base-Backbone interact. energy: 0.278 local terms energy: -103.318638 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -3.618 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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -557.727988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727988 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -161.975 Base-Backbone interact. energy: -1.714 local terms energy: -178.532253 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -507.309965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.309965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.309965 (E_RNA) where: Base-Base interactions energy: -326.495 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.149 local terms energy: -180.666726 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -52.698 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -503.025944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.025944 (E_RNA) where: Base-Base interactions energy: -344.139 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.462 local terms energy: -158.425058 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -410.456423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.456423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.456423 (E_RNA) where: Base-Base interactions energy: -272.771 where: short stacking energy: -118.377 Base-Backbone interact. energy: -1.280 local terms energy: -136.405851 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -400.257440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.257440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.257440 (E_RNA) where: Base-Base interactions energy: -241.360 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.285 local terms energy: -158.612261 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -353.738564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.738564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.738564 (E_RNA) where: Base-Base interactions energy: -210.200 where: short stacking energy: -106.494 Base-Backbone interact. energy: -0.301 local terms energy: -143.237712 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -321.213368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.213368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.213368 (E_RNA) where: Base-Base interactions energy: -181.556 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.221 local terms energy: -139.436067 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -219.442163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.442163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.442163 (E_RNA) where: Base-Base interactions energy: -94.366 where: short stacking energy: -90.278 Base-Backbone interact. energy: -1.603 local terms energy: -123.473858 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -18.664 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -188.333969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.333969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.333969 (E_RNA) where: Base-Base interactions energy: -83.830 where: short stacking energy: -76.758 Base-Backbone interact. energy: -0.438 local terms energy: -104.066307 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -166.746318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.746318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.746318 (E_RNA) where: Base-Base interactions energy: -51.676 where: short stacking energy: -43.188 Base-Backbone interact. energy: -0.069 local terms energy: -115.001820 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: 5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -563.442716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442716 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -176.511 Base-Backbone interact. energy: -1.533 local terms energy: -170.033847 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -507.532110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.532110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.532110 (E_RNA) where: Base-Base interactions energy: -329.286 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.050 local terms energy: -178.195965 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -513.760301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.760301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.760301 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.326 local terms energy: -172.825574 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -400.338355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.338355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.338355 (E_RNA) where: Base-Base interactions energy: -240.400 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.050 local terms energy: -159.887783 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -369.018350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.018350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.018350 (E_RNA) where: Base-Base interactions energy: -217.571 where: short stacking energy: -106.110 Base-Backbone interact. energy: 0.795 local terms energy: -152.243044 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -19.770 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: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -386.738079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.738079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.738079 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -106.014 Base-Backbone interact. energy: -1.344 local terms energy: -151.538609 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -320.184655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.184655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.184655 (E_RNA) where: Base-Base interactions energy: -180.008 where: short stacking energy: -86.044 Base-Backbone interact. energy: -0.326 local terms energy: -139.850674 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -24.896 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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -227.027604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.027604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.027604 (E_RNA) where: Base-Base interactions energy: -111.151 where: short stacking energy: -69.833 Base-Backbone interact. energy: -0.457 local terms energy: -115.420152 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -25.279 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -167.457448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.457448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.457448 (E_RNA) where: Base-Base interactions energy: -58.764 where: short stacking energy: -58.764 Base-Backbone interact. energy: -0.196 local terms energy: -108.497583 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: 1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -176.146843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.146843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.146843 (E_RNA) where: Base-Base interactions energy: -61.307 where: short stacking energy: -59.214 Base-Backbone interact. energy: -0.750 local terms energy: -114.088924 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -9.823 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -563.125694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125694 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.743 local terms energy: -188.357990 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -558.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408693 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -170.654 Base-Backbone interact. energy: -2.190 local terms energy: -174.841548 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -490.993517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.993517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.993517 (E_RNA) where: Base-Base interactions energy: -318.928 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.365 local terms energy: -171.700324 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -42.139 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -405.520096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.520096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.520096 (E_RNA) where: Base-Base interactions energy: -245.301 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.528 local terms energy: -159.690893 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -380.920557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.920557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.920557 (E_RNA) where: Base-Base interactions energy: -240.827 where: short stacking energy: -128.060 Base-Backbone interact. energy: 0.324 local terms energy: -140.416826 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -392.152515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.152515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.152515 (E_RNA) where: Base-Base interactions energy: -236.628 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.426 local terms energy: -155.097678 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -367.983178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.983178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.983178 (E_RNA) where: Base-Base interactions energy: -239.013 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.946 local terms energy: -128.024181 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -295.939861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.939861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.939861 (E_RNA) where: Base-Base interactions energy: -163.289 where: short stacking energy: -81.008 Base-Backbone interact. energy: -1.218 local terms energy: -131.432099 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -166.521095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.521095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.521095 (E_RNA) where: Base-Base interactions energy: -55.980 where: short stacking energy: -51.153 Base-Backbone interact. energy: -1.304 local terms energy: -109.237111 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -176.688629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.688629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.688629 (E_RNA) where: Base-Base interactions energy: -74.392 where: short stacking energy: -56.888 Base-Backbone interact. energy: 1.262 local terms energy: -103.558664 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: 5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -561.633650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.633650 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.286 local terms energy: -182.542352 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -46.713 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -540.601755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.601755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601755 (E_RNA) where: Base-Base interactions energy: -366.424 where: short stacking energy: -159.755 Base-Backbone interact. energy: -1.256 local terms energy: -172.922057 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -483.502438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.502438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.502438 (E_RNA) where: Base-Base interactions energy: -316.351 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.214 local terms energy: -166.938126 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -46.200 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -410.517023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.517023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.517023 (E_RNA) where: Base-Base interactions energy: -258.325 where: short stacking energy: -126.272 Base-Backbone interact. energy: 0.220 local terms energy: -152.412259 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -425.594413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.594413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.594413 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -138.453 Base-Backbone interact. energy: -0.801 local terms energy: -158.169867 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -343.958650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.958650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.958650 (E_RNA) where: Base-Base interactions energy: -201.007 where: short stacking energy: -100.225 Base-Backbone interact. energy: 3.188 local terms energy: -146.139642 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -304.759855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.759855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.759855 (E_RNA) where: Base-Base interactions energy: -175.461 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.755 local terms energy: -128.543651 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -282.464016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.464016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.464016 (E_RNA) where: Base-Base interactions energy: -163.265 where: short stacking energy: -85.123 Base-Backbone interact. energy: -0.590 local terms energy: -118.608858 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -180.336731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.336731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.336731 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -63.087 Base-Backbone interact. energy: 1.315 local terms energy: -114.245083 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -13.161 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -157.021661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.021661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.021661 (E_RNA) where: Base-Base interactions energy: -53.020 where: short stacking energy: -51.939 Base-Backbone interact. energy: 1.188 local terms energy: -105.189619 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -548.791255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.791255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791255 (E_RNA) where: Base-Base interactions energy: -374.568 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.120 local terms energy: -174.103166 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -545.593604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.593604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.593604 (E_RNA) where: Base-Base interactions energy: -369.987 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.790 local terms energy: -174.816231 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -483.777601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777601 (E_RNA) where: Base-Base interactions energy: -315.664 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.194 local terms energy: -167.920218 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.338 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -462.470065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.470065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.470065 (E_RNA) where: Base-Base interactions energy: -297.746 where: short stacking energy: -165.166 Base-Backbone interact. energy: 3.243 local terms energy: -167.967054 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -388.351468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.351468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.351468 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -125.788 Base-Backbone interact. energy: 0.570 local terms energy: -137.398602 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -357.883526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.883526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.883526 (E_RNA) where: Base-Base interactions energy: -208.671 where: short stacking energy: -109.065 Base-Backbone interact. energy: 1.944 local terms energy: -151.156068 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -304.368856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.368856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.368856 (E_RNA) where: Base-Base interactions energy: -174.766 where: short stacking energy: -86.786 Base-Backbone interact. energy: -0.683 local terms energy: -128.919508 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -269.164127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.164127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.164127 (E_RNA) where: Base-Base interactions energy: -150.424 where: short stacking energy: -77.401 Base-Backbone interact. energy: -1.288 local terms energy: -117.452113 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -182.668678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.668678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.668678 (E_RNA) where: Base-Base interactions energy: -75.788 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.441 local terms energy: -106.439059 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -7.923 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -171.631117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.631117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.631117 (E_RNA) where: Base-Base interactions energy: -74.491 where: short stacking energy: -58.527 Base-Backbone interact. energy: -1.047 local terms energy: -96.093349 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -555.476625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.476625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476625 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -176.890 Base-Backbone interact. energy: -1.557 local terms energy: -176.950143 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.014 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -539.158675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.158675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158675 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.256 local terms energy: -164.953620 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -491.766701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.766701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.766701 (E_RNA) where: Base-Base interactions energy: -321.104 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.298 local terms energy: -170.365255 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.629 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -437.995495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.995495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.995495 (E_RNA) where: Base-Base interactions energy: -268.344 where: short stacking energy: -139.687 Base-Backbone interact. energy: -2.009 local terms energy: -167.642463 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -389.908299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908299 (E_RNA) where: Base-Base interactions energy: -238.398 where: short stacking energy: -102.260 Base-Backbone interact. energy: -0.085 local terms energy: -151.425742 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -382.946513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.946513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.946513 (E_RNA) where: Base-Base interactions energy: -240.254 where: short stacking energy: -121.064 Base-Backbone interact. energy: -1.780 local terms energy: -140.912394 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -249.909078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.909078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.909078 (E_RNA) where: Base-Base interactions energy: -140.200 where: short stacking energy: -87.668 Base-Backbone interact. energy: 1.600 local terms energy: -111.308388 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -278.840537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.840537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.840537 (E_RNA) where: Base-Base interactions energy: -167.142 where: short stacking energy: -90.664 Base-Backbone interact. energy: 1.180 local terms energy: -112.878178 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -170.238601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.238601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.238601 (E_RNA) where: Base-Base interactions energy: -69.772 where: short stacking energy: -53.197 Base-Backbone interact. energy: -0.147 local terms energy: -100.319745 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -163.720398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.720398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.720398 (E_RNA) where: Base-Base interactions energy: -59.356 where: short stacking energy: -49.230 Base-Backbone interact. energy: 2.302 local terms energy: -106.666284 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: 6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -563.138459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.138459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138459 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -167.359 Base-Backbone interact. energy: -2.194 local terms energy: -168.705783 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -543.124657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.124657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.124657 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.362 local terms energy: -174.768221 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -34.352 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -495.200409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.200409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.200409 (E_RNA) where: Base-Base interactions energy: -317.666 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.573 local terms energy: -176.961156 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -427.771301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.771301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.771301 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -134.710 Base-Backbone interact. energy: -1.082 local terms energy: -162.737998 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -398.238976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.238976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.238976 (E_RNA) where: Base-Base interactions energy: -242.571 where: short stacking energy: -113.971 Base-Backbone interact. energy: -0.928 local terms energy: -154.740582 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -282.751706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.751706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.751706 (E_RNA) where: Base-Base interactions energy: -146.023 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.530 local terms energy: -136.198542 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -379.212537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.212537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.212537 (E_RNA) where: Base-Base interactions energy: -264.601 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.287 local terms energy: -114.324622 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -249.339199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.339199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.339199 (E_RNA) where: Base-Base interactions energy: -120.596 where: short stacking energy: -71.568 Base-Backbone interact. energy: -1.031 local terms energy: -127.712504 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -186.037676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.037676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.037676 (E_RNA) where: Base-Base interactions energy: -81.909 where: short stacking energy: -64.815 Base-Backbone interact. energy: 1.824 local terms energy: -105.952818 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: 1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -178.445128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.445128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.445128 (E_RNA) where: Base-Base interactions energy: -65.258 where: short stacking energy: -44.556 Base-Backbone interact. energy: -0.750 local terms energy: -112.437149 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -562.182841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.182841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182841 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -167.561 Base-Backbone interact. energy: -1.392 local terms energy: -168.388677 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -43.081 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -551.653328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.653328 (E_RNA) where: Base-Base interactions energy: -385.161 where: short stacking energy: -173.200 Base-Backbone interact. energy: -1.545 local terms energy: -164.947519 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -475.267407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.267407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.267407 (E_RNA) where: Base-Base interactions energy: -293.347 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.945 local terms energy: -180.975403 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -451.781648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.781648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.781648 (E_RNA) where: Base-Base interactions energy: -284.151 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.289 local terms energy: -167.342020 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -394.072232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.072232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.072232 (E_RNA) where: Base-Base interactions energy: -250.507 where: short stacking energy: -109.169 Base-Backbone interact. energy: 0.952 local terms energy: -144.516802 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -324.486117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.486117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.486117 (E_RNA) where: Base-Base interactions energy: -186.300 where: short stacking energy: -102.951 Base-Backbone interact. energy: -0.760 local terms energy: -137.426374 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -400.301358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.301358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.301358 (E_RNA) where: Base-Base interactions energy: -258.673 where: short stacking energy: -127.461 Base-Backbone interact. energy: -0.231 local terms energy: -141.397611 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -37.790 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -232.393421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.393421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.393421 (E_RNA) where: Base-Base interactions energy: -122.795 where: short stacking energy: -68.383 Base-Backbone interact. energy: -0.068 local terms energy: -109.530521 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: 4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -188.456365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.456365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.456365 (E_RNA) where: Base-Base interactions energy: -73.420 where: short stacking energy: -65.135 Base-Backbone interact. energy: -0.476 local terms energy: -114.561096 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -170.373647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.373647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.373647 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -54.885 Base-Backbone interact. energy: -0.841 local terms energy: -106.228373 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -565.026695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.026695 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -181.028 Base-Backbone interact. energy: -1.414 local terms energy: -172.582323 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -547.793257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.793257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793257 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -162.351 Base-Backbone interact. energy: -2.589 local terms energy: -159.804974 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -480.342289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.342289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.342289 (E_RNA) where: Base-Base interactions energy: -305.381 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.046 local terms energy: -174.914697 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -439.339898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.339898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.339898 (E_RNA) where: Base-Base interactions energy: -275.485 where: short stacking energy: -132.804 Base-Backbone interact. energy: -0.441 local terms energy: -163.413493 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -397.138025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.138025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.138025 (E_RNA) where: Base-Base interactions energy: -259.932 where: short stacking energy: -116.491 Base-Backbone interact. energy: -2.343 local terms energy: -134.862266 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -404.536451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.536451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.536451 (E_RNA) where: Base-Base interactions energy: -249.802 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.666 local terms energy: -154.068147 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -279.001981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.001981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.001981 (E_RNA) where: Base-Base interactions energy: -142.332 where: short stacking energy: -91.123 Base-Backbone interact. energy: -0.005 local terms energy: -136.664290 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -11.651 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -186.973813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.973813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.973813 (E_RNA) where: Base-Base interactions energy: -57.521 where: short stacking energy: -45.330 Base-Backbone interact. energy: -0.427 local terms energy: -129.025941 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: 2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -176.454588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.454588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.454588 (E_RNA) where: Base-Base interactions energy: -76.513 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.500 local terms energy: -99.441410 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -11.809 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -175.100928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.100928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.100928 (E_RNA) where: Base-Base interactions energy: -67.051 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.287 local terms energy: -107.763067 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -583.883440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883440 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -173.766 Base-Backbone interact. energy: -1.398 local terms energy: -192.930190 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -546.949837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.949837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.949837 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -174.016 Base-Backbone interact. energy: -1.526 local terms energy: -168.928298 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -493.342385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.342385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.342385 (E_RNA) where: Base-Base interactions energy: -327.989 where: short stacking energy: -155.324 Base-Backbone interact. energy: 0.346 local terms energy: -165.699482 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -448.122906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.122906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.122906 (E_RNA) where: Base-Base interactions energy: -284.140 where: short stacking energy: -138.656 Base-Backbone interact. energy: -0.041 local terms energy: -163.942427 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -434.421796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.421796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.421796 (E_RNA) where: Base-Base interactions energy: -278.465 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.392 local terms energy: -155.564460 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -398.155828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.155828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.155828 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -107.069 Base-Backbone interact. energy: -1.246 local terms energy: -147.037200 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -203.146771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.146771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.146771 (E_RNA) where: Base-Base interactions energy: -77.779 where: short stacking energy: -77.984 Base-Backbone interact. energy: -0.318 local terms energy: -125.049252 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -280.208291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.208291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.208291 (E_RNA) where: Base-Base interactions energy: -161.646 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.318 local terms energy: -118.244538 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -184.908259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.908259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.908259 (E_RNA) where: Base-Base interactions energy: -70.343 where: short stacking energy: -57.798 Base-Backbone interact. energy: -0.325 local terms energy: -114.239972 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -187.271445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.271445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.271445 (E_RNA) where: Base-Base interactions energy: -75.204 where: short stacking energy: -57.117 Base-Backbone interact. energy: 0.648 local terms energy: -112.715203 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -562.141861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141861 (E_RNA) where: Base-Base interactions energy: -378.211 where: short stacking energy: -172.739 Base-Backbone interact. energy: -1.318 local terms energy: -182.613079 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -46.560 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -551.547833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547833 (E_RNA) where: Base-Base interactions energy: -370.159 where: short stacking energy: -163.539 Base-Backbone interact. energy: -1.055 local terms energy: -180.333503 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -516.185599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.185599 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.329 local terms energy: -184.063768 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -41.970 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -447.200514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.200514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.200514 (E_RNA) where: Base-Base interactions energy: -295.612 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.624 local terms energy: -150.964395 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -445.503989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.503989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.503989 (E_RNA) where: Base-Base interactions energy: -287.373 where: short stacking energy: -158.545 Base-Backbone interact. energy: 1.458 local terms energy: -159.589605 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -368.575776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.575776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.575776 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -107.335 Base-Backbone interact. energy: 1.736 local terms energy: -148.933894 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -244.443294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.443294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.443294 (E_RNA) where: Base-Base interactions energy: -116.929 where: short stacking energy: -102.609 Base-Backbone interact. energy: -0.573 local terms energy: -126.941110 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -263.682268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.682268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.682268 (E_RNA) where: Base-Base interactions energy: -134.721 where: short stacking energy: -72.616 Base-Backbone interact. energy: -0.360 local terms energy: -128.601196 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -188.829243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.829243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.829243 (E_RNA) where: Base-Base interactions energy: -77.126 where: short stacking energy: -50.111 Base-Backbone interact. energy: -0.534 local terms energy: -111.169925 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -220.438951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.438951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.438951 (E_RNA) where: Base-Base interactions energy: -115.512 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.937 local terms energy: -103.989677 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -575.261202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261202 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -173.166 Base-Backbone interact. energy: -1.187 local terms energy: -183.117244 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -517.929405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.929405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.929405 (E_RNA) where: Base-Base interactions energy: -343.054 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.440 local terms energy: -174.434557 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -481.547140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.547140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.547140 (E_RNA) where: Base-Base interactions energy: -310.087 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.963 local terms energy: -170.497019 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -480.570554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.570554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.570554 (E_RNA) where: Base-Base interactions energy: -316.598 where: short stacking energy: -152.866 Base-Backbone interact. energy: -1.221 local terms energy: -162.751783 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -421.760118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.760118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.760118 (E_RNA) where: Base-Base interactions energy: -261.006 where: short stacking energy: -129.543 Base-Backbone interact. energy: -0.588 local terms energy: -160.166905 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -413.361547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.361547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.361547 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -117.166 Base-Backbone interact. energy: -2.612 local terms energy: -154.442979 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -28.779 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -301.495251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.495251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.495251 (E_RNA) where: Base-Base interactions energy: -178.093 where: short stacking energy: -90.991 Base-Backbone interact. energy: -3.083 local terms energy: -120.318560 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -196.988553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.988553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.988553 (E_RNA) where: Base-Base interactions energy: -73.131 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.093 local terms energy: -123.764719 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -245.759978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.759978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.759978 (E_RNA) where: Base-Base interactions energy: -138.391 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.726 local terms energy: -106.643230 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -178.018272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.018272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.018272 (E_RNA) where: Base-Base interactions energy: -66.466 where: short stacking energy: -48.212 Base-Backbone interact. energy: -0.153 local terms energy: -111.400189 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -12.631 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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -567.034635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.034635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.034635 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.689 local terms energy: -188.437693 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.691 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -537.224533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.224533 (E_RNA) where: Base-Base interactions energy: -371.310 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.575 local terms energy: -165.339255 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -475.642664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.642664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.642664 (E_RNA) where: Base-Base interactions energy: -300.964 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.029 local terms energy: -174.648832 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -499.149787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.149787 (E_RNA) where: Base-Base interactions energy: -322.877 where: short stacking energy: -147.268 Base-Backbone interact. energy: 0.155 local terms energy: -176.428121 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -43.681 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -440.822477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.822477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.822477 (E_RNA) where: Base-Base interactions energy: -284.792 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.263 local terms energy: -155.767953 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -394.359223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.359223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.359223 (E_RNA) where: Base-Base interactions energy: -256.709 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.607 local terms energy: -137.043124 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -299.364290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.364290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.364290 (E_RNA) where: Base-Base interactions energy: -170.421 where: short stacking energy: -101.146 Base-Backbone interact. energy: -2.220 local terms energy: -126.723367 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -279.103059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.103059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.103059 (E_RNA) where: Base-Base interactions energy: -154.712 where: short stacking energy: -92.803 Base-Backbone interact. energy: 0.375 local terms energy: -124.765666 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -14.662 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: 49 Temperature: 1.300000 Total energy: -192.730531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.730531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.730531 (E_RNA) where: Base-Base interactions energy: -93.175 where: short stacking energy: -56.558 Base-Backbone interact. energy: -1.115 local terms energy: -98.439821 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -164.338049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.338049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.338049 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -52.013 Base-Backbone interact. energy: 0.697 local terms energy: -106.208821 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -548.210152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.210152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.210152 (E_RNA) where: Base-Base interactions energy: -349.751 where: short stacking energy: -152.912 Base-Backbone interact. energy: -1.990 local terms energy: -196.469261 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -526.572006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.572006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.572006 (E_RNA) where: Base-Base interactions energy: -344.526 where: short stacking energy: -148.978 Base-Backbone interact. energy: 0.663 local terms energy: -182.708910 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -497.586586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.586586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586586 (E_RNA) where: Base-Base interactions energy: -313.313 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.821 local terms energy: -183.452904 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -43.321 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -460.518054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.518054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.518054 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.178 local terms energy: -156.448724 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -35.681 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -434.266009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.266009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.266009 (E_RNA) where: Base-Base interactions energy: -288.528 where: short stacking energy: -130.939 Base-Backbone interact. energy: 1.024 local terms energy: -146.761231 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -458.017275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.017275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.017275 (E_RNA) where: Base-Base interactions energy: -288.785 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.126 local terms energy: -169.106903 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -47.427 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -318.661931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.661931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.661931 (E_RNA) where: Base-Base interactions energy: -193.480 where: short stacking energy: -102.024 Base-Backbone interact. energy: -0.318 local terms energy: -124.864077 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -287.598904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.598904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.598904 (E_RNA) where: Base-Base interactions energy: -151.218 where: short stacking energy: -84.327 Base-Backbone interact. energy: 1.488 local terms energy: -137.868664 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -197.508829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.508829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.508829 (E_RNA) where: Base-Base interactions energy: -76.923 where: short stacking energy: -74.972 Base-Backbone interact. energy: 0.331 local terms energy: -120.916284 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -188.160711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.160711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.160711 (E_RNA) where: Base-Base interactions energy: -87.361 where: short stacking energy: -36.547 Base-Backbone interact. energy: -0.263 local terms energy: -100.536274 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -18.822 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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -569.238363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.238363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238363 (E_RNA) where: Base-Base interactions energy: -377.152 where: short stacking energy: -167.178 Base-Backbone interact. energy: -1.160 local terms energy: -190.926073 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -525.736386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.736386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.736386 (E_RNA) where: Base-Base interactions energy: -347.055 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.105 local terms energy: -178.576401 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -44.600 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -537.090305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.090305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.090305 (E_RNA) where: Base-Base interactions energy: -360.967 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.721 local terms energy: -175.402284 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -443.373379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.373379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.373379 (E_RNA) where: Base-Base interactions energy: -277.569 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.836 local terms energy: -164.968164 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -371.742165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.742165 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.333 local terms energy: -144.517212 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -23.132 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -422.214761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.214761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.214761 (E_RNA) where: Base-Base interactions energy: -261.831 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.439 local terms energy: -159.945440 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -33.712 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -280.523139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.523139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.523139 (E_RNA) where: Base-Base interactions energy: -145.659 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.513 local terms energy: -134.351762 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -260.164159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.164159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.164159 (E_RNA) where: Base-Base interactions energy: -128.075 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.425 local terms energy: -131.664136 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -11.932 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -176.749229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.749229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.749229 (E_RNA) where: Base-Base interactions energy: -62.632 where: short stacking energy: -58.516 Base-Backbone interact. energy: -0.075 local terms energy: -114.042824 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -157.462740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.462740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.462740 (E_RNA) where: Base-Base interactions energy: -57.877 where: short stacking energy: -55.061 Base-Backbone interact. energy: 1.414 local terms energy: -100.999934 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -560.250351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250351 (E_RNA) where: Base-Base interactions energy: -387.030 where: short stacking energy: -170.576 Base-Backbone interact. energy: 0.871 local terms energy: -174.090807 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -516.366725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.366725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.366725 (E_RNA) where: Base-Base interactions energy: -337.488 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.115 local terms energy: -178.763346 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -546.939804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939804 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.612 local terms energy: -163.306932 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -463.710935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.710935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.710935 (E_RNA) where: Base-Base interactions energy: -294.735 where: short stacking energy: -138.939 Base-Backbone interact. energy: 0.727 local terms energy: -169.702841 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -35.646 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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -454.105496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.105496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105496 (E_RNA) where: Base-Base interactions energy: -291.520 where: short stacking energy: -141.596 Base-Backbone interact. energy: 0.336 local terms energy: -162.920874 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -40.397 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: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -376.348601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.348601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.348601 (E_RNA) where: Base-Base interactions energy: -220.897 where: short stacking energy: -115.729 Base-Backbone interact. energy: 3.630 local terms energy: -159.081122 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -282.130730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.130730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.130730 (E_RNA) where: Base-Base interactions energy: -143.755 where: short stacking energy: -70.063 Base-Backbone interact. energy: -2.029 local terms energy: -136.346741 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -260.245351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.245351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.245351 (E_RNA) where: Base-Base interactions energy: -121.112 where: short stacking energy: -88.734 Base-Backbone interact. energy: -1.425 local terms energy: -137.707532 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -17.394 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -176.760520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.760520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.760520 (E_RNA) where: Base-Base interactions energy: -61.029 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.303 local terms energy: -115.428924 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -167.623222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.623222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.623222 (E_RNA) where: Base-Base interactions energy: -61.294 where: short stacking energy: -58.101 Base-Backbone interact. energy: -0.496 local terms energy: -105.833565 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -8.499 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -571.693843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693843 (E_RNA) where: Base-Base interactions energy: -387.431 where: short stacking energy: -159.029 Base-Backbone interact. energy: -3.248 local terms energy: -181.014809 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -557.416141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416141 (E_RNA) where: Base-Base interactions energy: -377.612 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.631 local terms energy: -179.173134 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -515.331943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.331943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.331943 (E_RNA) where: Base-Base interactions energy: -335.414 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.054 local terms energy: -179.864073 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -467.092340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.092340 (E_RNA) where: Base-Base interactions energy: -293.274 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.470 local terms energy: -173.347846 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -46.160 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -447.324242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.324242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.324242 (E_RNA) where: Base-Base interactions energy: -301.095 where: short stacking energy: -133.672 Base-Backbone interact. energy: -0.658 local terms energy: -145.570505 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -390.642836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.642836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.642836 (E_RNA) where: Base-Base interactions energy: -227.728 where: short stacking energy: -113.202 Base-Backbone interact. energy: 0.876 local terms energy: -163.790290 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -266.168613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.168613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.168613 (E_RNA) where: Base-Base interactions energy: -139.311 where: short stacking energy: -82.026 Base-Backbone interact. energy: -0.412 local terms energy: -126.445223 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -266.119197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.119197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.119197 (E_RNA) where: Base-Base interactions energy: -126.379 where: short stacking energy: -73.913 Base-Backbone interact. energy: -0.085 local terms energy: -139.654863 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -177.393058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.393058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.393058 (E_RNA) where: Base-Base interactions energy: -67.033 where: short stacking energy: -62.511 Base-Backbone interact. energy: 0.678 local terms energy: -111.037819 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.531 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -164.283105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.283105 (E_RNA) where: Base-Base interactions energy: -55.969 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.096 local terms energy: -108.218156 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -558.205291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205291 (E_RNA) where: Base-Base interactions energy: -374.847 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.890 local terms energy: -182.468717 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -561.611535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611535 (E_RNA) where: Base-Base interactions energy: -380.517 where: short stacking energy: -167.380 Base-Backbone interact. energy: -3.643 local terms energy: -177.452037 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -473.776665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.776665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.776665 (E_RNA) where: Base-Base interactions energy: -303.786 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.061 local terms energy: -169.929568 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -515.614282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.614282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614282 (E_RNA) where: Base-Base interactions energy: -347.294 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.034 local terms energy: -168.285542 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -452.547415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.547415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.547415 (E_RNA) where: Base-Base interactions energy: -298.685 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.793 local terms energy: -153.069337 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -372.621633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.621633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.621633 (E_RNA) where: Base-Base interactions energy: -242.613 where: short stacking energy: -111.643 Base-Backbone interact. energy: -1.732 local terms energy: -128.276512 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -273.338762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.338762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.338762 (E_RNA) where: Base-Base interactions energy: -136.297 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.588 local terms energy: -136.453998 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -268.447125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.447125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.447125 (E_RNA) where: Base-Base interactions energy: -142.231 where: short stacking energy: -87.721 Base-Backbone interact. energy: -0.579 local terms energy: -125.637439 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -181.095229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.095229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.095229 (E_RNA) where: Base-Base interactions energy: -78.446 where: short stacking energy: -48.491 Base-Backbone interact. energy: 2.320 local terms energy: -104.968724 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -171.067490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.067490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.067490 (E_RNA) where: Base-Base interactions energy: -71.486 where: short stacking energy: -60.342 Base-Backbone interact. energy: -0.396 local terms energy: -99.185643 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: 0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -582.906568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.906568 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.669 local terms energy: -175.995349 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -38.157 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -546.552775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.552775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.552775 (E_RNA) where: Base-Base interactions energy: -350.496 where: short stacking energy: -148.843 Base-Backbone interact. energy: -1.405 local terms energy: -194.651928 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -46.286 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -470.938645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.938645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.938645 (E_RNA) where: Base-Base interactions energy: -296.747 where: short stacking energy: -149.774 Base-Backbone interact. energy: -1.742 local terms energy: -172.449199 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -472.051693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.051693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.051693 (E_RNA) where: Base-Base interactions energy: -312.865 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.667 local terms energy: -158.519884 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -39.097 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -497.158672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.158672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.158672 (E_RNA) where: Base-Base interactions energy: -319.502 where: short stacking energy: -141.349 Base-Backbone interact. energy: 0.961 local terms energy: -178.617522 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -42.843 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: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -384.265767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.265767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.265767 (E_RNA) where: Base-Base interactions energy: -246.030 where: short stacking energy: -124.586 Base-Backbone interact. energy: 3.098 local terms energy: -141.333489 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -314.060088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.060088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.060088 (E_RNA) where: Base-Base interactions energy: -171.236 where: short stacking energy: -83.301 Base-Backbone interact. energy: 0.143 local terms energy: -142.967793 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -300.181484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.181484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.181484 (E_RNA) where: Base-Base interactions energy: -166.715 where: short stacking energy: -87.875 Base-Backbone interact. energy: 0.386 local terms energy: -133.853103 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -179.600817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.600817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.600817 (E_RNA) where: Base-Base interactions energy: -81.871 where: short stacking energy: -51.597 Base-Backbone interact. energy: -0.559 local terms energy: -97.171191 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: 5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -166.933051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.933051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.933051 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -59.435 Base-Backbone interact. energy: 1.353 local terms energy: -96.691725 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -576.905735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.905735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.905735 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -165.240 Base-Backbone interact. energy: -2.259 local terms energy: -189.509132 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -48.936 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -554.227992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.227992 (E_RNA) where: Base-Base interactions energy: -373.248 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.823 local terms energy: -180.157594 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -514.578885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.578885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.578885 (E_RNA) where: Base-Base interactions energy: -333.363 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.248 local terms energy: -180.967274 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -444.106308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.106308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.106308 (E_RNA) where: Base-Base interactions energy: -276.066 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.332 local terms energy: -167.708259 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -478.059168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.059168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.059168 (E_RNA) where: Base-Base interactions energy: -326.166 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.753 local terms energy: -151.140851 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -376.284155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.284155 (E_RNA) where: Base-Base interactions energy: -228.568 where: short stacking energy: -114.501 Base-Backbone interact. energy: 1.182 local terms energy: -148.898226 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -327.369176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.369176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.369176 (E_RNA) where: Base-Base interactions energy: -187.871 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.547 local terms energy: -138.950616 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -270.944898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.944898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.944898 (E_RNA) where: Base-Base interactions energy: -158.838 where: short stacking energy: -84.308 Base-Backbone interact. energy: 2.015 local terms energy: -114.121842 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -186.972439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.972439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.972439 (E_RNA) where: Base-Base interactions energy: -81.015 where: short stacking energy: -53.845 Base-Backbone interact. energy: 0.840 local terms energy: -106.797020 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: 4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -167.160170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.160170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.160170 (E_RNA) where: Base-Base interactions energy: -55.043 where: short stacking energy: -36.885 Base-Backbone interact. energy: -0.832 local terms energy: -111.284636 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -575.090528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090528 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -167.748 Base-Backbone interact. energy: -1.009 local terms energy: -186.148156 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -541.462116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.462116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.462116 (E_RNA) where: Base-Base interactions energy: -352.572 where: short stacking energy: -176.495 Base-Backbone interact. energy: -1.054 local terms energy: -187.836235 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.616 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -528.273563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.273563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.273563 (E_RNA) where: Base-Base interactions energy: -347.637 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.211 local terms energy: -180.424951 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -493.090230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.090230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090230 (E_RNA) where: Base-Base interactions energy: -323.663 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.487 local terms energy: -168.940552 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -454.573373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.573373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.573373 (E_RNA) where: Base-Base interactions energy: -301.925 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.071 local terms energy: -152.576790 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -368.002289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.002289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.002289 (E_RNA) where: Base-Base interactions energy: -224.549 where: short stacking energy: -108.026 Base-Backbone interact. energy: -0.453 local terms energy: -142.999985 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -360.736578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.736578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.736578 (E_RNA) where: Base-Base interactions energy: -220.362 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.222 local terms energy: -140.152552 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -263.503485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.503485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.503485 (E_RNA) where: Base-Base interactions energy: -145.476 where: short stacking energy: -77.760 Base-Backbone interact. energy: -0.642 local terms energy: -117.385474 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -10.217 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -182.285529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.285529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.285529 (E_RNA) where: Base-Base interactions energy: -83.907 where: short stacking energy: -58.197 Base-Backbone interact. energy: 1.207 local terms energy: -99.586063 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -2.077 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -165.365491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.365491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.365491 (E_RNA) where: Base-Base interactions energy: -61.988 where: short stacking energy: -46.709 Base-Backbone interact. energy: -0.397 local terms energy: -102.981177 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -577.312474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.312474 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -177.953 Base-Backbone interact. energy: -0.661 local terms energy: -184.115133 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -564.344536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344536 (E_RNA) where: Base-Base interactions energy: -376.649 where: short stacking energy: -184.375 Base-Backbone interact. energy: 0.049 local terms energy: -187.745080 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -47.841 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -526.952925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.952925 (E_RNA) where: Base-Base interactions energy: -351.159 where: short stacking energy: -174.617 Base-Backbone interact. energy: -1.338 local terms energy: -174.455331 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -486.041137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.041137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.041137 (E_RNA) where: Base-Base interactions energy: -309.023 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.035 local terms energy: -176.983178 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -494.118360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.118360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.118360 (E_RNA) where: Base-Base interactions energy: -306.597 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.769 local terms energy: -186.752118 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -379.067847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.067847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.067847 (E_RNA) where: Base-Base interactions energy: -240.678 where: short stacking energy: -110.943 Base-Backbone interact. energy: 0.403 local terms energy: -138.793105 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -291.381757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.381757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.381757 (E_RNA) where: Base-Base interactions energy: -165.888 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.776 local terms energy: -124.716936 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -5.925 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -275.457577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.457577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.457577 (E_RNA) where: Base-Base interactions energy: -153.700 where: short stacking energy: -70.191 Base-Backbone interact. energy: -2.663 local terms energy: -119.094936 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -167.319846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.319846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.319846 (E_RNA) where: Base-Base interactions energy: -59.665 where: short stacking energy: -59.665 Base-Backbone interact. energy: 0.358 local terms energy: -108.012809 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -189.174703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.174703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.174703 (E_RNA) where: Base-Base interactions energy: -84.029 where: short stacking energy: -52.652 Base-Backbone interact. energy: -1.187 local terms energy: -103.958884 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -9.009 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -580.144244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144244 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.456 local terms energy: -188.064922 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -535.710151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.710151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.710151 (E_RNA) where: Base-Base interactions energy: -350.021 where: short stacking energy: -183.369 Base-Backbone interact. energy: -1.020 local terms energy: -184.669786 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -45.286 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -510.542156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.542156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.542156 (E_RNA) where: Base-Base interactions energy: -316.493 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.578 local terms energy: -193.471327 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -39.705 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -481.286752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.286752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.286752 (E_RNA) where: Base-Base interactions energy: -308.556 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.697 local terms energy: -172.033286 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -462.650481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.650481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.650481 (E_RNA) where: Base-Base interactions energy: -301.364 where: short stacking energy: -146.470 Base-Backbone interact. energy: -1.217 local terms energy: -160.069925 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -402.975712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.975712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.975712 (E_RNA) where: Base-Base interactions energy: -256.865 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.105 local terms energy: -146.005829 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -29.712 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -294.374069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.374069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.374069 (E_RNA) where: Base-Base interactions energy: -152.834 where: short stacking energy: -89.449 Base-Backbone interact. energy: 2.498 local terms energy: -144.037863 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -283.526520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526520 (E_RNA) where: Base-Base interactions energy: -159.610 where: short stacking energy: -85.888 Base-Backbone interact. energy: 0.513 local terms energy: -124.430039 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -158.619849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.619849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.619849 (E_RNA) where: Base-Base interactions energy: -45.987 where: short stacking energy: -30.799 Base-Backbone interact. energy: -0.799 local terms energy: -111.833685 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: 11.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -157.207200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.207200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.207200 (E_RNA) where: Base-Base interactions energy: -53.045 where: short stacking energy: -49.948 Base-Backbone interact. energy: -0.842 local terms energy: -103.320169 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -580.535186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535186 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -166.747 Base-Backbone interact. energy: -1.739 local terms energy: -186.565532 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -536.576109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.576109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576109 (E_RNA) where: Base-Base interactions energy: -356.599 where: short stacking energy: -182.297 Base-Backbone interact. energy: -0.396 local terms energy: -179.580233 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -46.591 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -522.665279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.665279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.665279 (E_RNA) where: Base-Base interactions energy: -335.461 where: short stacking energy: -178.020 Base-Backbone interact. energy: 0.069 local terms energy: -187.273216 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -491.032409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.032409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.032409 (E_RNA) where: Base-Base interactions energy: -309.409 where: short stacking energy: -151.436 Base-Backbone interact. energy: -1.044 local terms energy: -180.580210 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -437.532185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.532185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.532185 (E_RNA) where: Base-Base interactions energy: -286.135 where: short stacking energy: -127.423 Base-Backbone interact. energy: -0.253 local terms energy: -151.144877 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -399.179943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.179943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.179943 (E_RNA) where: Base-Base interactions energy: -258.154 where: short stacking energy: -110.909 Base-Backbone interact. energy: 2.359 local terms energy: -143.384735 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -281.237945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.237945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.237945 (E_RNA) where: Base-Base interactions energy: -139.923 where: short stacking energy: -91.575 Base-Backbone interact. energy: 0.685 local terms energy: -142.000012 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -14.825 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: 60 Temperature: 1.250000 Total energy: -246.662649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.662649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.662649 (E_RNA) where: Base-Base interactions energy: -137.760 where: short stacking energy: -66.210 Base-Backbone interact. energy: 2.096 local terms energy: -110.998376 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -171.340916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.340916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.340916 (E_RNA) where: Base-Base interactions energy: -45.202 where: short stacking energy: -38.056 Base-Backbone interact. energy: -1.226 local terms energy: -124.913391 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -165.059414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.059414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.059414 (E_RNA) where: Base-Base interactions energy: -63.677 where: short stacking energy: -53.692 Base-Backbone interact. energy: -1.209 local terms energy: -100.173634 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -575.745375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745375 (E_RNA) where: Base-Base interactions energy: -398.892 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.801 local terms energy: -176.052297 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -531.044524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.044524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.044524 (E_RNA) where: Base-Base interactions energy: -348.481 where: short stacking energy: -174.723 Base-Backbone interact. energy: -0.841 local terms energy: -181.721584 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -519.142472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.142472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142472 (E_RNA) where: Base-Base interactions energy: -339.438 where: short stacking energy: -165.227 Base-Backbone interact. energy: -2.046 local terms energy: -177.657855 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -480.214351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.214351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.214351 (E_RNA) where: Base-Base interactions energy: -306.844 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.776 local terms energy: -172.594604 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -453.653508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.653508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.653508 (E_RNA) where: Base-Base interactions energy: -290.341 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.098 local terms energy: -163.214557 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -415.743438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.743438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.743438 (E_RNA) where: Base-Base interactions energy: -273.294 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.270 local terms energy: -142.180002 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -24.528 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: 61 Temperature: 1.200000 Total energy: -293.605954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.605954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.605954 (E_RNA) where: Base-Base interactions energy: -176.685 where: short stacking energy: -99.047 Base-Backbone interact. energy: -0.720 local terms energy: -116.200461 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -12.179 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -246.517626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.517626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.517626 (E_RNA) where: Base-Base interactions energy: -126.786 where: short stacking energy: -60.545 Base-Backbone interact. energy: 0.272 local terms energy: -120.004093 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -186.812085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.812085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.812085 (E_RNA) where: Base-Base interactions energy: -82.455 where: short stacking energy: -67.767 Base-Backbone interact. energy: -0.172 local terms energy: -104.184497 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -3.596 tors. eta vs tors. theta energy: -11.958 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: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -199.560315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.560315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.560315 (E_RNA) where: Base-Base interactions energy: -85.325 where: short stacking energy: -55.408 Base-Backbone interact. energy: 0.088 local terms energy: -114.322887 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -14.190 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -551.690500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.690500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.690500 (E_RNA) where: Base-Base interactions energy: -367.354 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.053 local terms energy: -184.283588 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -564.806479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.806479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806479 (E_RNA) where: Base-Base interactions energy: -376.039 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.948 local terms energy: -187.818929 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -513.220095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.220095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.220095 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.598 local terms energy: -178.414966 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -474.820602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.820602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.820602 (E_RNA) where: Base-Base interactions energy: -301.023 where: short stacking energy: -150.128 Base-Backbone interact. energy: 1.570 local terms energy: -175.367728 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -40.594 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -438.170658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.170658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.170658 (E_RNA) where: Base-Base interactions energy: -275.787 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.237 local terms energy: -162.146829 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -474.718564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.718564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.718564 (E_RNA) where: Base-Base interactions energy: -292.906 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.028 local terms energy: -181.784578 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -310.891089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.891089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.891089 (E_RNA) where: Base-Base interactions energy: -183.682 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.371 local terms energy: -126.838038 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -281.703861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.703861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.703861 (E_RNA) where: Base-Base interactions energy: -152.003 where: short stacking energy: -83.350 Base-Backbone interact. energy: -0.277 local terms energy: -129.424310 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -246.623459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.623459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.623459 (E_RNA) where: Base-Base interactions energy: -130.830 where: short stacking energy: -81.221 Base-Backbone interact. energy: 1.013 local terms energy: -116.806447 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -186.926659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.926659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.926659 (E_RNA) where: Base-Base interactions energy: -75.325 where: short stacking energy: -70.823 Base-Backbone interact. energy: 4.810 local terms energy: -116.411311 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -549.437769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.437769 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.774 local terms energy: -180.607240 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -527.246450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.246450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.246450 (E_RNA) where: Base-Base interactions energy: -342.026 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.131 local terms energy: -185.090014 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -537.315104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.315104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.315104 (E_RNA) where: Base-Base interactions energy: -358.172 where: short stacking energy: -153.433 Base-Backbone interact. energy: -2.302 local terms energy: -176.840914 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -36.587 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -464.590025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.590025 (E_RNA) where: Base-Base interactions energy: -305.113 where: short stacking energy: -148.438 Base-Backbone interact. energy: -1.302 local terms energy: -158.175075 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -445.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.028924 (E_RNA) where: Base-Base interactions energy: -292.093 where: short stacking energy: -126.813 Base-Backbone interact. energy: -0.843 local terms energy: -152.092841 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -462.236376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.236376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.236376 (E_RNA) where: Base-Base interactions energy: -299.038 where: short stacking energy: -143.389 Base-Backbone interact. energy: 1.281 local terms energy: -164.479122 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -291.026030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.026030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.026030 (E_RNA) where: Base-Base interactions energy: -169.780 where: short stacking energy: -98.562 Base-Backbone interact. energy: -0.011 local terms energy: -121.234842 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -4.298 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -269.376463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.376463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.376463 (E_RNA) where: Base-Base interactions energy: -150.521 where: short stacking energy: -79.200 Base-Backbone interact. energy: -1.099 local terms energy: -117.756864 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -19.648 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -233.234190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.234190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.234190 (E_RNA) where: Base-Base interactions energy: -123.434 where: short stacking energy: -65.402 Base-Backbone interact. energy: -0.665 local terms energy: -109.135519 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -158.577095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.577095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.577095 (E_RNA) where: Base-Base interactions energy: -72.842 where: short stacking energy: -55.669 Base-Backbone interact. energy: 0.489 local terms energy: -86.224331 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: 4.845 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -565.825559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.825559 (E_RNA) where: Base-Base interactions energy: -386.461 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.479 local terms energy: -178.885247 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -559.767612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.767612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767612 (E_RNA) where: Base-Base interactions energy: -378.908 where: short stacking energy: -180.396 Base-Backbone interact. energy: 0.029 local terms energy: -180.888006 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -50.225 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -553.492266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.492266 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.794 local terms energy: -181.339599 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -456.022019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.022019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.022019 (E_RNA) where: Base-Base interactions energy: -305.817 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.607 local terms energy: -149.597867 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -36.295 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: 64 Temperature: 1.100000 Total energy: -484.536389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.536389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.536389 (E_RNA) where: Base-Base interactions energy: -312.292 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.677 local terms energy: -171.567018 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -430.700296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.700296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.700296 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.648 local terms energy: -155.808979 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -309.484596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.484596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.484596 (E_RNA) where: Base-Base interactions energy: -162.102 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.104 local terms energy: -147.279378 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -15.750 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -277.742845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.742845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.742845 (E_RNA) where: Base-Base interactions energy: -159.471 where: short stacking energy: -67.050 Base-Backbone interact. energy: 1.702 local terms energy: -119.974362 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -5.278 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: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -237.276557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.276557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.276557 (E_RNA) where: Base-Base interactions energy: -123.707 where: short stacking energy: -54.169 Base-Backbone interact. energy: -0.946 local terms energy: -112.623937 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: 8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -161.493005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.493005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.493005 (E_RNA) where: Base-Base interactions energy: -71.822 where: short stacking energy: -58.107 Base-Backbone interact. energy: 0.182 local terms energy: -89.853044 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: 2.710 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -553.674879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.674879 (E_RNA) where: Base-Base interactions energy: -376.897 where: short stacking energy: -176.876 Base-Backbone interact. energy: -0.553 local terms energy: -176.225377 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -552.674370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.674370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.674370 (E_RNA) where: Base-Base interactions energy: -378.077 where: short stacking energy: -168.610 Base-Backbone interact. energy: -2.481 local terms energy: -172.116487 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -515.015608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.015608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.015608 (E_RNA) where: Base-Base interactions energy: -330.920 where: short stacking energy: -171.014 Base-Backbone interact. energy: 1.260 local terms energy: -185.356231 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -514.374006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.374006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.374006 (E_RNA) where: Base-Base interactions energy: -351.379 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.435 local terms energy: -162.559868 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -41.547 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -451.429026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.429026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.429026 (E_RNA) where: Base-Base interactions energy: -285.229 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.368 local terms energy: -165.831694 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -27.296 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -431.927904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.927904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.927904 (E_RNA) where: Base-Base interactions energy: -276.379 where: short stacking energy: -128.098 Base-Backbone interact. energy: -0.738 local terms energy: -154.810813 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -29.568 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: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -279.699035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.699035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.699035 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -82.906 Base-Backbone interact. energy: -0.212 local terms energy: -126.076610 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -296.003038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.003038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.003038 (E_RNA) where: Base-Base interactions energy: -163.404 where: short stacking energy: -86.875 Base-Backbone interact. energy: 2.857 local terms energy: -135.456320 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -232.614906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.614906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.614906 (E_RNA) where: Base-Base interactions energy: -135.512 where: short stacking energy: -65.647 Base-Backbone interact. energy: 1.251 local terms energy: -98.353705 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -162.129224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.129224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.129224 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -44.826 Base-Backbone interact. energy: 1.537 local terms energy: -114.259108 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: 5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -567.322589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322589 (E_RNA) where: Base-Base interactions energy: -371.586 where: short stacking energy: -167.220 Base-Backbone interact. energy: -2.135 local terms energy: -193.600922 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -542.817415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.817415 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -177.344 Base-Backbone interact. energy: -0.049 local terms energy: -169.807028 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -515.421019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.421019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421019 (E_RNA) where: Base-Base interactions energy: -341.965 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.628 local terms energy: -172.827645 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -497.808194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.808194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.808194 (E_RNA) where: Base-Base interactions energy: -311.432 where: short stacking energy: -157.949 Base-Backbone interact. energy: -1.039 local terms energy: -185.337750 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -451.306870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.306870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.306870 (E_RNA) where: Base-Base interactions energy: -297.722 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.140 local terms energy: -153.444434 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -425.378260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.378260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.378260 (E_RNA) where: Base-Base interactions energy: -285.602 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.610 local terms energy: -139.166129 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -26.589 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: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -278.110175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.110175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.110175 (E_RNA) where: Base-Base interactions energy: -156.773 where: short stacking energy: -79.382 Base-Backbone interact. energy: 0.536 local terms energy: -121.872841 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -2.955 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -292.885614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.885614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.885614 (E_RNA) where: Base-Base interactions energy: -165.461 where: short stacking energy: -72.629 Base-Backbone interact. energy: 3.067 local terms energy: -130.491523 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -9.512 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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -282.430653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.430653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.430653 (E_RNA) where: Base-Base interactions energy: -143.015 where: short stacking energy: -77.605 Base-Backbone interact. energy: 0.406 local terms energy: -139.822464 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -14.098 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -159.466786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.466786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.466786 (E_RNA) where: Base-Base interactions energy: -51.371 where: short stacking energy: -42.379 Base-Backbone interact. energy: -0.142 local terms energy: -107.953297 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: 8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -565.358370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.358370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.358370 (E_RNA) where: Base-Base interactions energy: -379.529 where: short stacking energy: -169.256 Base-Backbone interact. energy: -1.309 local terms energy: -184.520647 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -548.508245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.508245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508245 (E_RNA) where: Base-Base interactions energy: -362.168 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.868 local terms energy: -185.471988 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -501.253377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.253377 (E_RNA) where: Base-Base interactions energy: -321.331 where: short stacking energy: -145.098 Base-Backbone interact. energy: 0.323 local terms energy: -180.245377 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -507.732451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.732451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.732451 (E_RNA) where: Base-Base interactions energy: -330.886 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.755 local terms energy: -176.091737 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.251 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -491.545171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.545171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.545171 (E_RNA) where: Base-Base interactions energy: -312.171 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.399 local terms energy: -178.974598 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -419.281745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.281745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.281745 (E_RNA) where: Base-Base interactions energy: -273.844 where: short stacking energy: -122.785 Base-Backbone interact. energy: -1.158 local terms energy: -144.279614 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -29.577 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -311.393346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.393346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.393346 (E_RNA) where: Base-Base interactions energy: -179.173 where: short stacking energy: -81.325 Base-Backbone interact. energy: -3.068 local terms energy: -129.151515 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -7.952 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: 67 Temperature: 1.250000 Total energy: -239.574879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.574879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.574879 (E_RNA) where: Base-Base interactions energy: -124.748 where: short stacking energy: -68.764 Base-Backbone interact. energy: -0.336 local terms energy: -114.491275 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: 0.932 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -271.903500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.903500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.903500 (E_RNA) where: Base-Base interactions energy: -155.966 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.471 local terms energy: -115.466446 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -195.128272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.128272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.128272 (E_RNA) where: Base-Base interactions energy: -88.414 where: short stacking energy: -67.354 Base-Backbone interact. energy: 1.372 local terms energy: -108.086076 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -575.069169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.069169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069169 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -189.566 Base-Backbone interact. energy: -1.993 local terms energy: -184.077003 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -542.242053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.242053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.242053 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.839 local terms energy: -182.278150 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.053 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -526.675736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.675736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675736 (E_RNA) where: Base-Base interactions energy: -351.018 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.847 local terms energy: -174.810709 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -492.835607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.835607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.835607 (E_RNA) where: Base-Base interactions energy: -329.861 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.096 local terms energy: -162.878847 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -467.840379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.840379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.840379 (E_RNA) where: Base-Base interactions energy: -292.927 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.751 local terms energy: -174.162637 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -445.823068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.823068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.823068 (E_RNA) where: Base-Base interactions energy: -302.082 where: short stacking energy: -128.160 Base-Backbone interact. energy: -0.416 local terms energy: -143.324465 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -305.481956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.481956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.481956 (E_RNA) where: Base-Base interactions energy: -179.444 where: short stacking energy: -99.505 Base-Backbone interact. energy: 1.411 local terms energy: -127.448780 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -286.695663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.695663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.695663 (E_RNA) where: Base-Base interactions energy: -154.331 where: short stacking energy: -82.727 Base-Backbone interact. energy: 0.792 local terms energy: -133.156742 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -229.833693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.833693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.833693 (E_RNA) where: Base-Base interactions energy: -116.833 where: short stacking energy: -73.263 Base-Backbone interact. energy: -0.019 local terms energy: -112.981641 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -159.425118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.425118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.425118 (E_RNA) where: Base-Base interactions energy: -52.599 where: short stacking energy: -48.781 Base-Backbone interact. energy: 0.133 local terms energy: -106.959068 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: 5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -565.920539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920539 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -183.600 Base-Backbone interact. energy: -0.278 local terms energy: -191.721001 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -565.504021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.504021 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.255 local terms energy: -193.777072 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -497.093276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.093276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.093276 (E_RNA) where: Base-Base interactions energy: -327.495 where: short stacking energy: -144.960 Base-Backbone interact. energy: 0.069 local terms energy: -169.666955 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -498.234607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.234607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.234607 (E_RNA) where: Base-Base interactions energy: -327.279 where: short stacking energy: -140.058 Base-Backbone interact. energy: -2.057 local terms energy: -168.898840 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -492.166887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.166887 (E_RNA) where: Base-Base interactions energy: -322.147 where: short stacking energy: -163.097 Base-Backbone interact. energy: -1.445 local terms energy: -168.575055 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -431.819048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.819048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.819048 (E_RNA) where: Base-Base interactions energy: -291.058 where: short stacking energy: -116.724 Base-Backbone interact. energy: 0.470 local terms energy: -141.230965 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -313.874787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.874787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.874787 (E_RNA) where: Base-Base interactions energy: -179.686 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.738 local terms energy: -133.450694 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -17.208 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -281.771169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.771169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.771169 (E_RNA) where: Base-Base interactions energy: -162.354 where: short stacking energy: -90.704 Base-Backbone interact. energy: -0.303 local terms energy: -119.114392 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -246.747918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.747918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.747918 (E_RNA) where: Base-Base interactions energy: -122.878 where: short stacking energy: -87.989 Base-Backbone interact. energy: 3.617 local terms energy: -127.486689 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -177.857322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.857322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.857322 (E_RNA) where: Base-Base interactions energy: -75.237 where: short stacking energy: -47.602 Base-Backbone interact. energy: -0.603 local terms energy: -102.017583 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -581.713126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.713126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713126 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -192.965 Base-Backbone interact. energy: -0.326 local terms energy: -200.825162 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -552.463393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.463393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463393 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -189.135 Base-Backbone interact. energy: 2.286 local terms energy: -177.627973 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -51.004 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -509.007120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.007120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.007120 (E_RNA) where: Base-Base interactions energy: -333.409 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.737 local terms energy: -174.861342 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -40.550 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -506.770180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.770180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.770180 (E_RNA) where: Base-Base interactions energy: -339.301 where: short stacking energy: -151.474 Base-Backbone interact. energy: -1.718 local terms energy: -165.751394 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -477.597396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.597396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.597396 (E_RNA) where: Base-Base interactions energy: -315.067 where: short stacking energy: -153.337 Base-Backbone interact. energy: -1.420 local terms energy: -161.110038 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -424.249198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.249198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.249198 (E_RNA) where: Base-Base interactions energy: -278.514 where: short stacking energy: -117.827 Base-Backbone interact. energy: -1.521 local terms energy: -144.213284 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -328.335811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.335811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335811 (E_RNA) where: Base-Base interactions energy: -187.224 where: short stacking energy: -91.382 Base-Backbone interact. energy: 1.898 local terms energy: -143.010392 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -317.845697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.845697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.845697 (E_RNA) where: Base-Base interactions energy: -205.623 where: short stacking energy: -97.413 Base-Backbone interact. energy: -1.097 local terms energy: -111.125647 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -167.442415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.442415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.442415 (E_RNA) where: Base-Base interactions energy: -59.986 where: short stacking energy: -49.701 Base-Backbone interact. energy: -0.020 local terms energy: -107.436411 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: 0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -172.673664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.673664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.673664 (E_RNA) where: Base-Base interactions energy: -72.664 where: short stacking energy: -50.852 Base-Backbone interact. energy: -0.351 local terms energy: -99.658549 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: 2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -559.208836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.208836 (E_RNA) where: Base-Base interactions energy: -381.541 where: short stacking energy: -182.905 Base-Backbone interact. energy: -0.055 local terms energy: -177.612854 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -47.397 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -501.100747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.100747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.100747 (E_RNA) where: Base-Base interactions energy: -331.654 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.641 local terms energy: -168.805563 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -530.667281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.667281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.667281 (E_RNA) where: Base-Base interactions energy: -347.056 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.523 local terms energy: -183.088129 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -518.793836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.793836 (E_RNA) where: Base-Base interactions energy: -352.437 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.494 local terms energy: -165.863294 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.159 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -477.172871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172871 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -156.845 Base-Backbone interact. energy: -1.051 local terms energy: -170.593634 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -440.882705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.882705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.882705 (E_RNA) where: Base-Base interactions energy: -288.718 where: short stacking energy: -126.229 Base-Backbone interact. energy: 0.982 local terms energy: -153.146924 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -28.659 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -321.665257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.665257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.665257 (E_RNA) where: Base-Base interactions energy: -193.422 where: short stacking energy: -90.804 Base-Backbone interact. energy: 0.810 local terms energy: -129.053733 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -297.986006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.986006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.986006 (E_RNA) where: Base-Base interactions energy: -166.470 where: short stacking energy: -88.776 Base-Backbone interact. energy: 0.993 local terms energy: -132.508533 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -175.073615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.073615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.073615 (E_RNA) where: Base-Base interactions energy: -77.652 where: short stacking energy: -70.731 Base-Backbone interact. energy: 3.299 local terms energy: -100.720344 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -159.333261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.333261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.333261 (E_RNA) where: Base-Base interactions energy: -62.085 where: short stacking energy: -48.976 Base-Backbone interact. energy: -0.443 local terms energy: -96.805008 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: 7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -567.363171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363171 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -170.199 Base-Backbone interact. energy: 1.051 local terms energy: -187.613250 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -44.886 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -524.560808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.560808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.560808 (E_RNA) where: Base-Base interactions energy: -345.489 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.249 local terms energy: -178.823007 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -515.399555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.399555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.399555 (E_RNA) where: Base-Base interactions energy: -339.903 where: short stacking energy: -143.770 Base-Backbone interact. energy: -1.457 local terms energy: -174.039476 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -498.438922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.438922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.438922 (E_RNA) where: Base-Base interactions energy: -316.262 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.503 local terms energy: -181.673903 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -52.366 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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -469.555483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.555483 (E_RNA) where: Base-Base interactions energy: -297.764 where: short stacking energy: -132.894 Base-Backbone interact. energy: 0.012 local terms energy: -171.803148 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -433.636299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.636299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.636299 (E_RNA) where: Base-Base interactions energy: -286.424 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.375 local terms energy: -146.837448 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -34.090 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -316.174235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.174235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.174235 (E_RNA) where: Base-Base interactions energy: -192.502 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.730 local terms energy: -122.942260 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -306.965153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.965153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.965153 (E_RNA) where: Base-Base interactions energy: -197.741 where: short stacking energy: -92.795 Base-Backbone interact. energy: -0.964 local terms energy: -108.260402 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -189.364679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.364679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.364679 (E_RNA) where: Base-Base interactions energy: -78.047 where: short stacking energy: -62.517 Base-Backbone interact. energy: 0.381 local terms energy: -111.698568 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -163.778383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.778383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.778383 (E_RNA) where: Base-Base interactions energy: -54.993 where: short stacking energy: -53.200 Base-Backbone interact. energy: -0.329 local terms energy: -108.456081 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -553.293929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.293929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293929 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -182.685 Base-Backbone interact. energy: -0.778 local terms energy: -183.655796 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -47.547 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -528.942048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.942048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.942048 (E_RNA) where: Base-Base interactions energy: -354.366 where: short stacking energy: -150.640 Base-Backbone interact. energy: -2.185 local terms energy: -172.390881 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -517.649518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.649518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649518 (E_RNA) where: Base-Base interactions energy: -342.764 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.212 local terms energy: -174.673701 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -473.801755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.801755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.801755 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.409 local terms energy: -168.716527 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -491.615527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.615527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.615527 (E_RNA) where: Base-Base interactions energy: -317.856 where: short stacking energy: -145.839 Base-Backbone interact. energy: 0.210 local terms energy: -173.969004 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -439.489942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.489942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.489942 (E_RNA) where: Base-Base interactions energy: -286.460 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.785 local terms energy: -152.244631 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -24.724 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -336.348601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.348601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.348601 (E_RNA) where: Base-Base interactions energy: -205.709 where: short stacking energy: -102.518 Base-Backbone interact. energy: -1.292 local terms energy: -129.348019 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -289.609612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.609612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.609612 (E_RNA) where: Base-Base interactions energy: -161.810 where: short stacking energy: -78.392 Base-Backbone interact. energy: -1.078 local terms energy: -126.722255 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -207.135260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.135260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.135260 (E_RNA) where: Base-Base interactions energy: -86.812 where: short stacking energy: -57.931 Base-Backbone interact. energy: 0.426 local terms energy: -120.748883 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -164.813346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.813346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.813346 (E_RNA) where: Base-Base interactions energy: -58.405 where: short stacking energy: -47.428 Base-Backbone interact. energy: 2.291 local terms energy: -108.700183 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -548.458477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.458477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.458477 (E_RNA) where: Base-Base interactions energy: -361.881 where: short stacking energy: -176.928 Base-Backbone interact. energy: 0.466 local terms energy: -187.044191 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -564.919820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.919820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919820 (E_RNA) where: Base-Base interactions energy: -375.978 where: short stacking energy: -156.835 Base-Backbone interact. energy: -1.167 local terms energy: -187.774888 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -508.748819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.748819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.748819 (E_RNA) where: Base-Base interactions energy: -329.387 where: short stacking energy: -143.663 Base-Backbone interact. energy: -0.639 local terms energy: -178.722284 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -498.985289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.985289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.985289 (E_RNA) where: Base-Base interactions energy: -320.322 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.518 local terms energy: -178.145543 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -458.882987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.882987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.882987 (E_RNA) where: Base-Base interactions energy: -304.740 where: short stacking energy: -133.287 Base-Backbone interact. energy: 1.354 local terms energy: -155.497668 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -497.153731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.153731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.153731 (E_RNA) where: Base-Base interactions energy: -328.765 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.415 local terms energy: -167.974215 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -348.027333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.027333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.027333 (E_RNA) where: Base-Base interactions energy: -202.246 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.459 local terms energy: -145.321488 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -268.343830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.343830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.343830 (E_RNA) where: Base-Base interactions energy: -150.105 where: short stacking energy: -78.924 Base-Backbone interact. energy: 0.175 local terms energy: -118.413841 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -230.978431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.978431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.978431 (E_RNA) where: Base-Base interactions energy: -120.780 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.553 local terms energy: -109.645542 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -165.826602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.826602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.826602 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -49.364 Base-Backbone interact. energy: -0.298 local terms energy: -112.997049 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: 1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -551.101611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.101611 (E_RNA) where: Base-Base interactions energy: -356.413 where: short stacking energy: -178.493 Base-Backbone interact. energy: -0.522 local terms energy: -194.165975 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -509.294878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.294878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.294878 (E_RNA) where: Base-Base interactions energy: -332.041 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.269 local terms energy: -176.985229 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -23.652 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -553.955233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955233 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.843 local terms energy: -178.813640 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -497.679600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.679600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.679600 (E_RNA) where: Base-Base interactions energy: -324.810 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.379 local terms energy: -172.491466 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -46.712 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -456.525408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.525408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.525408 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -129.373 Base-Backbone interact. energy: -1.910 local terms energy: -154.030256 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.991 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -506.589608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.589608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.589608 (E_RNA) where: Base-Base interactions energy: -340.098 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.346 local terms energy: -166.145987 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -344.616701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.616701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.616701 (E_RNA) where: Base-Base interactions energy: -211.442 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.877 local terms energy: -132.296900 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -276.042245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.042245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.042245 (E_RNA) where: Base-Base interactions energy: -145.956 where: short stacking energy: -78.680 Base-Backbone interact. energy: -0.505 local terms energy: -129.581353 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -192.741357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.741357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.741357 (E_RNA) where: Base-Base interactions energy: -85.719 where: short stacking energy: -64.333 Base-Backbone interact. energy: 1.608 local terms energy: -108.630526 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: 3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -209.374599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.374599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.374599 (E_RNA) where: Base-Base interactions energy: -106.153 where: short stacking energy: -69.237 Base-Backbone interact. energy: -0.447 local terms energy: -102.774281 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -547.569521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.569521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569521 (E_RNA) where: Base-Base interactions energy: -356.726 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.230 local terms energy: -190.614068 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -44.239 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -523.316877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.316877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.316877 (E_RNA) where: Base-Base interactions energy: -339.430 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.225 local terms energy: -183.661385 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -546.452134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.452134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.452134 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -149.598 Base-Backbone interact. energy: -1.438 local terms energy: -168.573655 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -46.535 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -501.295113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.295113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295113 (E_RNA) where: Base-Base interactions energy: -319.441 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.115 local terms energy: -181.739204 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -521.500270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500270 (E_RNA) where: Base-Base interactions energy: -342.687 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.082 local terms energy: -178.731175 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -45.628 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -440.494531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.494531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.494531 (E_RNA) where: Base-Base interactions energy: -300.309 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.106 local terms energy: -140.079136 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -348.693529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.693529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.693529 (E_RNA) where: Base-Base interactions energy: -206.206 where: short stacking energy: -101.001 Base-Backbone interact. energy: -1.596 local terms energy: -140.891709 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -260.959092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.959092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.959092 (E_RNA) where: Base-Base interactions energy: -149.553 where: short stacking energy: -81.290 Base-Backbone interact. energy: -1.197 local terms energy: -110.209666 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -193.496806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.496806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.496806 (E_RNA) where: Base-Base interactions energy: -66.597 where: short stacking energy: -65.498 Base-Backbone interact. energy: -0.521 local terms energy: -126.379422 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -161.962137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.962137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.962137 (E_RNA) where: Base-Base interactions energy: -65.429 where: short stacking energy: -47.630 Base-Backbone interact. energy: 0.193 local terms energy: -96.725697 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: 0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -536.841893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.841893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.841893 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -178.023 Base-Backbone interact. energy: -0.250 local terms energy: -183.358096 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -568.049655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049655 (E_RNA) where: Base-Base interactions energy: -389.491 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.526 local terms energy: -178.033350 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -525.979097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979097 (E_RNA) where: Base-Base interactions energy: -337.766 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.246 local terms energy: -187.966917 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -536.531226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.531226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.531226 (E_RNA) where: Base-Base interactions energy: -353.217 where: short stacking energy: -173.715 Base-Backbone interact. energy: -1.373 local terms energy: -181.941301 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -480.657032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.657032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.657032 (E_RNA) where: Base-Base interactions energy: -314.521 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.329 local terms energy: -165.806810 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -470.380073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.380073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.380073 (E_RNA) where: Base-Base interactions energy: -304.231 where: short stacking energy: -142.980 Base-Backbone interact. energy: -1.472 local terms energy: -164.677095 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -342.338018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.338018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.338018 (E_RNA) where: Base-Base interactions energy: -201.460 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.424 local terms energy: -140.453677 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -172.011114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.011114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.011114 (E_RNA) where: Base-Base interactions energy: -50.289 where: short stacking energy: -50.248 Base-Backbone interact. energy: -0.236 local terms energy: -121.486145 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -241.481428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.481428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.481428 (E_RNA) where: Base-Base interactions energy: -125.404 where: short stacking energy: -54.475 Base-Backbone interact. energy: -0.590 local terms energy: -115.488045 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -168.365883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.365883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.365883 (E_RNA) where: Base-Base interactions energy: -65.139 where: short stacking energy: -51.532 Base-Backbone interact. energy: -0.488 local terms energy: -102.738500 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -550.432692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.432692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432692 (E_RNA) where: Base-Base interactions energy: -364.184 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.072 local terms energy: -186.176749 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -46.938 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -571.289649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289649 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.247 local terms energy: -175.770788 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -46.598 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -526.067359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.067359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.067359 (E_RNA) where: Base-Base interactions energy: -349.388 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.341 local terms energy: -176.338297 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -46.629 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -500.413039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.413039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413039 (E_RNA) where: Base-Base interactions energy: -330.995 where: short stacking energy: -153.955 Base-Backbone interact. energy: -1.043 local terms energy: -168.374342 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -461.029679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.029679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.029679 (E_RNA) where: Base-Base interactions energy: -301.252 where: short stacking energy: -138.565 Base-Backbone interact. energy: -2.789 local terms energy: -156.988582 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -447.798002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.798002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.798002 (E_RNA) where: Base-Base interactions energy: -296.240 where: short stacking energy: -150.249 Base-Backbone interact. energy: -1.785 local terms energy: -149.772265 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -335.369735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.369735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.369735 (E_RNA) where: Base-Base interactions energy: -206.874 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.488 local terms energy: -128.008110 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -15.856 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -201.894102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.894102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.894102 (E_RNA) where: Base-Base interactions energy: -70.834 where: short stacking energy: -68.579 Base-Backbone interact. energy: -1.093 local terms energy: -129.967375 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -171.505412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.505412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.505412 (E_RNA) where: Base-Base interactions energy: -66.537 where: short stacking energy: -58.314 Base-Backbone interact. energy: -0.638 local terms energy: -104.330382 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -233.429008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.429008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.429008 (E_RNA) where: Base-Base interactions energy: -117.560 where: short stacking energy: -62.549 Base-Backbone interact. energy: 0.878 local terms energy: -116.747062 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.812 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -548.195842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.195842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.195842 (E_RNA) where: Base-Base interactions energy: -355.929 where: short stacking energy: -180.625 Base-Backbone interact. energy: -0.367 local terms energy: -191.900314 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -557.761958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.761958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.761958 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.761 local terms energy: -189.063853 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -559.464786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464786 (E_RNA) where: Base-Base interactions energy: -384.323 where: short stacking energy: -161.110 Base-Backbone interact. energy: -1.611 local terms energy: -173.531382 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -480.343833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.343833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.343833 (E_RNA) where: Base-Base interactions energy: -318.264 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.190 local terms energy: -161.889201 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -36.755 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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -451.559326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.559326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.559326 (E_RNA) where: Base-Base interactions energy: -305.707 where: short stacking energy: -127.532 Base-Backbone interact. energy: 0.360 local terms energy: -146.211622 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -28.606 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -456.775337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.775337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.775337 (E_RNA) where: Base-Base interactions energy: -296.517 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.599 local terms energy: -159.660108 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -348.920149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.920149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.920149 (E_RNA) where: Base-Base interactions energy: -227.779 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.766 local terms energy: -120.375394 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -196.825712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.825712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.825712 (E_RNA) where: Base-Base interactions energy: -74.861 where: short stacking energy: -51.425 Base-Backbone interact. energy: 2.237 local terms energy: -124.202273 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -184.798882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.798882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.798882 (E_RNA) where: Base-Base interactions energy: -75.278 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.293 local terms energy: -109.228174 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -0.675 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: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -245.891510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.891510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.891510 (E_RNA) where: Base-Base interactions energy: -138.569 where: short stacking energy: -69.889 Base-Backbone interact. energy: 0.100 local terms energy: -107.422177 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -564.461796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461796 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -198.256 Base-Backbone interact. energy: -0.664 local terms energy: -190.881801 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -558.284396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.284396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.284396 (E_RNA) where: Base-Base interactions energy: -366.219 where: short stacking energy: -177.147 Base-Backbone interact. energy: -0.141 local terms energy: -191.924043 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -49.398 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -547.335273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.335273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335273 (E_RNA) where: Base-Base interactions energy: -372.326 where: short stacking energy: -161.824 Base-Backbone interact. energy: -1.507 local terms energy: -173.502260 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -500.418628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418628 (E_RNA) where: Base-Base interactions energy: -342.557 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.434 local terms energy: -157.427864 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -465.991562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.991562 (E_RNA) where: Base-Base interactions energy: -299.490 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.756 local terms energy: -165.745654 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -427.058369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.058369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.058369 (E_RNA) where: Base-Base interactions energy: -279.446 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.828 local terms energy: -146.784221 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -337.374806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.374806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.374806 (E_RNA) where: Base-Base interactions energy: -208.607 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.248 local terms energy: -128.519350 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -204.616010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.616010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.616010 (E_RNA) where: Base-Base interactions energy: -89.329 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.439 local terms energy: -114.847782 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -196.309776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.309776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.309776 (E_RNA) where: Base-Base interactions energy: -73.658 where: short stacking energy: -58.246 Base-Backbone interact. energy: -0.073 local terms energy: -122.579240 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -8.480 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -215.449600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.449600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.449600 (E_RNA) where: Base-Base interactions energy: -112.106 where: short stacking energy: -59.447 Base-Backbone interact. energy: 0.497 local terms energy: -103.840185 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -553.989643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.989643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.989643 (E_RNA) where: Base-Base interactions energy: -370.903 where: short stacking energy: -188.941 Base-Backbone interact. energy: -0.510 local terms energy: -182.576521 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -52.688 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -563.202205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.202205 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -189.562 Base-Backbone interact. energy: 0.665 local terms energy: -180.663455 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -536.168645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.168645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.168645 (E_RNA) where: Base-Base interactions energy: -368.621 where: short stacking energy: -155.873 Base-Backbone interact. energy: 0.353 local terms energy: -167.901442 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -470.894585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.894585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.894585 (E_RNA) where: Base-Base interactions energy: -297.632 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.285 local terms energy: -172.977979 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -36.224 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: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -461.132002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.132002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132002 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -135.240 Base-Backbone interact. energy: -0.314 local terms energy: -166.927250 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -423.607127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.607127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.607127 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -115.156 Base-Backbone interact. energy: -1.314 local terms energy: -151.620040 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -20.278 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -365.442855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.442855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.442855 (E_RNA) where: Base-Base interactions energy: -221.420 where: short stacking energy: -119.797 Base-Backbone interact. energy: -1.099 local terms energy: -142.922911 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -23.733 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -185.493282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.493282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.493282 (E_RNA) where: Base-Base interactions energy: -76.380 where: short stacking energy: -62.708 Base-Backbone interact. energy: -0.451 local terms energy: -108.662017 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -164.023726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.023726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.023726 (E_RNA) where: Base-Base interactions energy: -66.575 where: short stacking energy: -57.226 Base-Backbone interact. energy: -0.926 local terms energy: -96.523062 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -1.743 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -249.624517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.624517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.624517 (E_RNA) where: Base-Base interactions energy: -132.910 where: short stacking energy: -58.186 Base-Backbone interact. energy: 1.271 local terms energy: -117.985991 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -563.789739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.789739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789739 (E_RNA) where: Base-Base interactions energy: -360.749 where: short stacking energy: -185.531 Base-Backbone interact. energy: -0.059 local terms energy: -202.981662 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -57.564 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: 82 Temperature: 0.950000 Total energy: -555.350636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350636 (E_RNA) where: Base-Base interactions energy: -369.786 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.698 local terms energy: -184.866446 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -548.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.297760 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -143.193 Base-Backbone interact. energy: -1.252 local terms energy: -168.794513 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -41.876 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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -499.487538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.487538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.487538 (E_RNA) where: Base-Base interactions energy: -322.786 where: short stacking energy: -147.151 Base-Backbone interact. energy: -1.025 local terms energy: -175.676060 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -35.803 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -464.453552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.453552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.453552 (E_RNA) where: Base-Base interactions energy: -289.570 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.424 local terms energy: -174.459789 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.000 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -443.799113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.799113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.799113 (E_RNA) where: Base-Base interactions energy: -287.721 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.929 local terms energy: -155.149168 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -326.008355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.008355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.008355 (E_RNA) where: Base-Base interactions energy: -197.197 where: short stacking energy: -96.433 Base-Backbone interact. energy: -0.817 local terms energy: -127.994278 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -184.519619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.519619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.519619 (E_RNA) where: Base-Base interactions energy: -69.861 where: short stacking energy: -66.951 Base-Backbone interact. energy: 4.020 local terms energy: -118.678836 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -259.911799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.911799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.911799 (E_RNA) where: Base-Base interactions energy: -153.420 where: short stacking energy: -83.962 Base-Backbone interact. energy: -1.236 local terms energy: -105.256052 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -17.288 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -176.434242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.434242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.434242 (E_RNA) where: Base-Base interactions energy: -59.480 where: short stacking energy: -52.698 Base-Backbone interact. energy: -0.477 local terms energy: -116.477409 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -539.743456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.743456 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.106 local terms energy: -182.464783 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -576.266139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.266139 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.665 local terms energy: -178.659811 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -43.352 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -532.734037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.734037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.734037 (E_RNA) where: Base-Base interactions energy: -356.940 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.162 local terms energy: -175.632216 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -484.426478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.426478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.426478 (E_RNA) where: Base-Base interactions energy: -308.055 where: short stacking energy: -151.488 Base-Backbone interact. energy: 0.780 local terms energy: -177.151918 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -470.058695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.058695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.058695 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.536 local terms energy: -149.847230 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -464.172492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.172492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.172492 (E_RNA) where: Base-Base interactions energy: -284.912 where: short stacking energy: -127.517 Base-Backbone interact. energy: -0.317 local terms energy: -178.943102 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -351.333081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.333081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.333081 (E_RNA) where: Base-Base interactions energy: -217.014 where: short stacking energy: -108.553 Base-Backbone interact. energy: -1.074 local terms energy: -133.245150 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -267.243790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.243790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.243790 (E_RNA) where: Base-Base interactions energy: -136.806 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.516 local terms energy: -129.921164 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -186.452735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.452735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.452735 (E_RNA) where: Base-Base interactions energy: -61.109 where: short stacking energy: -57.697 Base-Backbone interact. energy: -1.940 local terms energy: -123.403564 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -180.500096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.500096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.500096 (E_RNA) where: Base-Base interactions energy: -68.217 where: short stacking energy: -64.135 Base-Backbone interact. energy: 1.623 local terms energy: -113.905935 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -15.006 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -576.884095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.884095 (E_RNA) where: Base-Base interactions energy: -396.397 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.577 local terms energy: -179.910216 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -538.269322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269322 (E_RNA) where: Base-Base interactions energy: -351.781 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.579 local terms energy: -185.909250 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -554.057603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057603 (E_RNA) where: Base-Base interactions energy: -369.108 where: short stacking energy: -175.992 Base-Backbone interact. energy: -0.055 local terms energy: -184.894188 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -485.814667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.814667 (E_RNA) where: Base-Base interactions energy: -303.479 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.664 local terms energy: -181.671725 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -452.547359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.547359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.547359 (E_RNA) where: Base-Base interactions energy: -295.579 where: short stacking energy: -149.129 Base-Backbone interact. energy: 0.220 local terms energy: -157.187918 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -477.493383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.493383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493383 (E_RNA) where: Base-Base interactions energy: -315.693 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.518 local terms energy: -161.282803 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -17.212 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -370.148461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.148461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.148461 (E_RNA) where: Base-Base interactions energy: -219.216 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.169 local terms energy: -150.763593 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -277.786941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.786941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.786941 (E_RNA) where: Base-Base interactions energy: -159.327 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.143 local terms energy: -118.317229 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -182.464703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.464703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.464703 (E_RNA) where: Base-Base interactions energy: -68.989 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.226 local terms energy: -113.249239 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -192.464949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.464949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.464949 (E_RNA) where: Base-Base interactions energy: -81.541 where: short stacking energy: -48.707 Base-Backbone interact. energy: -0.297 local terms energy: -110.627606 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -22.422 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: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -571.943961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.943961 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -159.534 Base-Backbone interact. energy: -1.226 local terms energy: -170.602088 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -33.948 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -570.311848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.311848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311848 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -190.538 Base-Backbone interact. energy: -0.162 local terms energy: -196.391504 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -519.918664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.918664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.918664 (E_RNA) where: Base-Base interactions energy: -333.393 where: short stacking energy: -160.709 Base-Backbone interact. energy: 0.041 local terms energy: -186.567052 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -45.776 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -485.301710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.301710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.301710 (E_RNA) where: Base-Base interactions energy: -307.930 where: short stacking energy: -151.366 Base-Backbone interact. energy: -1.389 local terms energy: -175.983004 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -466.231848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.231848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.231848 (E_RNA) where: Base-Base interactions energy: -302.685 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.442 local terms energy: -163.105367 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -462.062501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.062501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.062501 (E_RNA) where: Base-Base interactions energy: -306.846 where: short stacking energy: -131.279 Base-Backbone interact. energy: -1.560 local terms energy: -153.656191 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -370.954440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.954440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.954440 (E_RNA) where: Base-Base interactions energy: -232.516 where: short stacking energy: -105.921 Base-Backbone interact. energy: -1.096 local terms energy: -137.342136 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -22.632 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -280.758743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.758743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.758743 (E_RNA) where: Base-Base interactions energy: -153.362 where: short stacking energy: -82.805 Base-Backbone interact. energy: -0.496 local terms energy: -126.900466 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -195.752031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.752031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.752031 (E_RNA) where: Base-Base interactions energy: -96.885 where: short stacking energy: -55.310 Base-Backbone interact. energy: -1.007 local terms energy: -97.859666 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: 3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -186.162231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.162231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.162231 (E_RNA) where: Base-Base interactions energy: -92.944 where: short stacking energy: -60.537 Base-Backbone interact. energy: -1.647 local terms energy: -91.572178 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: 1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -571.652878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.652878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652878 (E_RNA) where: Base-Base interactions energy: -378.807 where: short stacking energy: -183.408 Base-Backbone interact. energy: -0.041 local terms energy: -192.805432 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -558.736101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.736101 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -142.449 Base-Backbone interact. energy: -1.857 local terms energy: -172.019923 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -487.700755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.700755 (E_RNA) where: Base-Base interactions energy: -311.708 where: short stacking energy: -148.114 Base-Backbone interact. energy: -1.451 local terms energy: -174.541409 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -471.035181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.035181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.035181 (E_RNA) where: Base-Base interactions energy: -299.224 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.194 local terms energy: -171.617579 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -476.327859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.327859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.327859 (E_RNA) where: Base-Base interactions energy: -322.447 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.427 local terms energy: -153.453285 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -435.946866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.946866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.946866 (E_RNA) where: Base-Base interactions energy: -271.802 where: short stacking energy: -135.314 Base-Backbone interact. energy: 0.437 local terms energy: -164.581606 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -34.284 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: 86 Temperature: 1.200000 Total energy: -337.163365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.163365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.163365 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -104.585 Base-Backbone interact. energy: 0.397 local terms energy: -133.577088 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -20.468 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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -256.141086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.141086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.141086 (E_RNA) where: Base-Base interactions energy: -133.759 where: short stacking energy: -69.502 Base-Backbone interact. energy: -0.340 local terms energy: -122.042201 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -193.862408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.862408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.862408 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -46.762 Base-Backbone interact. energy: -0.727 local terms energy: -123.700912 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -183.611957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.611957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.611957 (E_RNA) where: Base-Base interactions energy: -86.541 where: short stacking energy: -52.838 Base-Backbone interact. energy: 0.413 local terms energy: -97.483957 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: 4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -559.493036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493036 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -184.166 Base-Backbone interact. energy: -0.088 local terms energy: -183.346336 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -47.196 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -565.099876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099876 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -150.409 Base-Backbone interact. energy: -2.590 local terms energy: -188.792666 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -526.197083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.197083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.197083 (E_RNA) where: Base-Base interactions energy: -335.559 where: short stacking energy: -174.248 Base-Backbone interact. energy: -1.120 local terms energy: -189.517268 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -50.406 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -497.357177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.357177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.357177 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.234 local terms energy: -170.539336 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -467.408938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.408938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.408938 (E_RNA) where: Base-Base interactions energy: -303.966 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.698 local terms energy: -162.745221 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -445.803482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.803482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.803482 (E_RNA) where: Base-Base interactions energy: -294.712 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.996 local terms energy: -150.095067 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -335.968303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.968303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.968303 (E_RNA) where: Base-Base interactions energy: -199.189 where: short stacking energy: -98.837 Base-Backbone interact. energy: -0.657 local terms energy: -136.122457 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -268.895652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.895652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.895652 (E_RNA) where: Base-Base interactions energy: -129.562 where: short stacking energy: -65.686 Base-Backbone interact. energy: -0.429 local terms energy: -138.904720 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -8.511 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -174.613162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.613162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.613162 (E_RNA) where: Base-Base interactions energy: -55.909 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.614 local terms energy: -118.090340 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: 6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -165.693184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.693184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.693184 (E_RNA) where: Base-Base interactions energy: -74.249 where: short stacking energy: -44.435 Base-Backbone interact. energy: -0.297 local terms energy: -91.146925 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -565.388194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.388194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.388194 (E_RNA) where: Base-Base interactions energy: -367.912 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.572 local terms energy: -196.904018 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -551.819426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819426 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -158.262 Base-Backbone interact. energy: -1.441 local terms energy: -156.987154 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -521.224291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.224291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.224291 (E_RNA) where: Base-Base interactions energy: -347.110 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.100 local terms energy: -174.014515 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -489.113100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.113100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.113100 (E_RNA) where: Base-Base interactions energy: -316.117 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.224 local terms energy: -172.772335 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -44.619 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -480.738003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.738003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.738003 (E_RNA) where: Base-Base interactions energy: -320.819 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.509 local terms energy: -159.410460 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -416.804264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.804264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.804264 (E_RNA) where: Base-Base interactions energy: -268.776 where: short stacking energy: -117.083 Base-Backbone interact. energy: -1.351 local terms energy: -146.676954 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -351.414778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.414778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.414778 (E_RNA) where: Base-Base interactions energy: -217.892 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.312 local terms energy: -133.211123 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -244.955460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.955460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.955460 (E_RNA) where: Base-Base interactions energy: -141.200 where: short stacking energy: -77.521 Base-Backbone interact. energy: -0.286 local terms energy: -103.470372 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -8.821 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -173.607844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.607844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.607844 (E_RNA) where: Base-Base interactions energy: -70.419 where: short stacking energy: -66.205 Base-Backbone interact. energy: -0.240 local terms energy: -102.948790 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: 2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -189.343205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.343205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.343205 (E_RNA) where: Base-Base interactions energy: -82.014 where: short stacking energy: -74.411 Base-Backbone interact. energy: 0.399 local terms energy: -107.728258 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -566.694155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694155 (E_RNA) where: Base-Base interactions energy: -375.963 where: short stacking energy: -191.233 Base-Backbone interact. energy: -0.075 local terms energy: -190.656866 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -558.256270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.256270 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.867 local terms energy: -169.872174 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -516.017389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.017389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.017389 (E_RNA) where: Base-Base interactions energy: -338.005 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.121 local terms energy: -177.891720 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -493.721634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.721634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.721634 (E_RNA) where: Base-Base interactions energy: -335.808 where: short stacking energy: -162.514 Base-Backbone interact. energy: 1.972 local terms energy: -159.885580 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -481.430698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.430698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430698 (E_RNA) where: Base-Base interactions energy: -310.066 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.873 local terms energy: -170.491859 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -448.241874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.241874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.241874 (E_RNA) where: Base-Base interactions energy: -293.283 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.497 local terms energy: -154.462072 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -342.569338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.569338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.569338 (E_RNA) where: Base-Base interactions energy: -211.047 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.335 local terms energy: -131.187797 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -274.052979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.052979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.052979 (E_RNA) where: Base-Base interactions energy: -150.243 where: short stacking energy: -83.015 Base-Backbone interact. energy: 0.911 local terms energy: -124.721203 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -12.438 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -180.548137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.548137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.548137 (E_RNA) where: Base-Base interactions energy: -78.870 where: short stacking energy: -62.866 Base-Backbone interact. energy: 3.718 local terms energy: -105.396290 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -10.391 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -159.907767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.907767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.907767 (E_RNA) where: Base-Base interactions energy: -64.413 where: short stacking energy: -55.768 Base-Backbone interact. energy: 1.073 local terms energy: -96.567609 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -568.493683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.493683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493683 (E_RNA) where: Base-Base interactions energy: -379.627 where: short stacking energy: -190.506 Base-Backbone interact. energy: -0.578 local terms energy: -188.288434 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -555.953505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.953505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953505 (E_RNA) where: Base-Base interactions energy: -377.745 where: short stacking energy: -151.747 Base-Backbone interact. energy: 0.205 local terms energy: -178.413885 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -510.180440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.180440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.180440 (E_RNA) where: Base-Base interactions energy: -343.178 where: short stacking energy: -157.554 Base-Backbone interact. energy: 0.913 local terms energy: -167.915868 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -499.963191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.963191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963191 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.795 local terms energy: -176.953736 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -464.402624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.402624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.402624 (E_RNA) where: Base-Base interactions energy: -301.115 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.321 local terms energy: -162.967346 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -25.375 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -461.409692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.409692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.409692 (E_RNA) where: Base-Base interactions energy: -303.102 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.355 local terms energy: -157.952647 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -44.165 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -371.381713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.381713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.381713 (E_RNA) where: Base-Base interactions energy: -228.568 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.808 local terms energy: -142.006003 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -275.114055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.114055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.114055 (E_RNA) where: Base-Base interactions energy: -138.410 where: short stacking energy: -74.460 Base-Backbone interact. energy: -0.646 local terms energy: -136.057985 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -8.726 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -171.866668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.866668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.866668 (E_RNA) where: Base-Base interactions energy: -72.236 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.445 local terms energy: -99.185658 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: 7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -166.981852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.981852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.981852 (E_RNA) where: Base-Base interactions energy: -54.294 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.451 local terms energy: -112.237156 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -551.773303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773303 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.299 local terms energy: -180.990829 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -550.986743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.986743 (E_RNA) where: Base-Base interactions energy: -364.830 where: short stacking energy: -139.053 Base-Backbone interact. energy: -2.027 local terms energy: -184.130337 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -536.277650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.277650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.277650 (E_RNA) where: Base-Base interactions energy: -363.766 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.022 local terms energy: -172.489049 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.338 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -470.017223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.017223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.017223 (E_RNA) where: Base-Base interactions energy: -301.007 where: short stacking energy: -135.211 Base-Backbone interact. energy: 0.343 local terms energy: -169.353275 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -457.594908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.594908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.594908 (E_RNA) where: Base-Base interactions energy: -304.781 where: short stacking energy: -121.518 Base-Backbone interact. energy: -1.050 local terms energy: -151.763959 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -457.931143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.931143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.931143 (E_RNA) where: Base-Base interactions energy: -296.663 where: short stacking energy: -142.837 Base-Backbone interact. energy: -1.658 local terms energy: -159.609783 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -38.959 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: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -351.206785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.206785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.206785 (E_RNA) where: Base-Base interactions energy: -198.893 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.755 local terms energy: -151.558928 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -24.313 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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -253.567730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.567730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.567730 (E_RNA) where: Base-Base interactions energy: -141.831 where: short stacking energy: -77.601 Base-Backbone interact. energy: -1.877 local terms energy: -109.860259 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -196.504071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.504071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.504071 (E_RNA) where: Base-Base interactions energy: -83.881 where: short stacking energy: -47.229 Base-Backbone interact. energy: -1.979 local terms energy: -110.643370 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -170.727664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.727664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.727664 (E_RNA) where: Base-Base interactions energy: -71.916 where: short stacking energy: -58.522 Base-Backbone interact. energy: -0.351 local terms energy: -98.460754 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: 1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -543.303102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303102 (E_RNA) where: Base-Base interactions energy: -366.149 where: short stacking energy: -175.784 Base-Backbone interact. energy: -0.601 local terms energy: -176.553418 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -550.449654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449654 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -159.571 Base-Backbone interact. energy: -1.002 local terms energy: -169.552656 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.444 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -540.466942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.466942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.466942 (E_RNA) where: Base-Base interactions energy: -358.796 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.272 local terms energy: -181.399821 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -47.146 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: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -469.734918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.734918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.734918 (E_RNA) where: Base-Base interactions energy: -310.211 where: short stacking energy: -145.322 Base-Backbone interact. energy: 0.932 local terms energy: -160.456295 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -461.034740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.034740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.034740 (E_RNA) where: Base-Base interactions energy: -302.626 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.307 local terms energy: -158.102537 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -460.262293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.262293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.262293 (E_RNA) where: Base-Base interactions energy: -310.786 where: short stacking energy: -147.914 Base-Backbone interact. energy: -0.418 local terms energy: -149.058240 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -39.114 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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -326.394198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.394198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.394198 (E_RNA) where: Base-Base interactions energy: -207.358 where: short stacking energy: -100.197 Base-Backbone interact. energy: -1.085 local terms energy: -117.951645 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -284.516716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.516716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.516716 (E_RNA) where: Base-Base interactions energy: -164.876 where: short stacking energy: -89.960 Base-Backbone interact. energy: 0.247 local terms energy: -119.887721 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.980 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -183.773558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.773558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.773558 (E_RNA) where: Base-Base interactions energy: -65.664 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.031 local terms energy: -118.078852 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: 0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -174.652141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.652141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.652141 (E_RNA) where: Base-Base interactions energy: -81.930 where: short stacking energy: -47.714 Base-Backbone interact. energy: -0.520 local terms energy: -92.201907 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -2.016 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -562.836744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836744 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.345 local terms energy: -195.656459 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -532.896102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.896102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896102 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -181.848 Base-Backbone interact. energy: -0.185 local terms energy: -171.577822 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -50.768 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -539.549568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.549568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.549568 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.789 local terms energy: -181.112104 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -44.540 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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -476.444657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.444657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.444657 (E_RNA) where: Base-Base interactions energy: -309.853 where: short stacking energy: -136.649 Base-Backbone interact. energy: 2.443 local terms energy: -169.035027 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -471.381126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.381126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.381126 (E_RNA) where: Base-Base interactions energy: -310.066 where: short stacking energy: -159.403 Base-Backbone interact. energy: 2.357 local terms energy: -163.671917 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -485.614090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.614090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.614090 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.145 local terms energy: -160.664254 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -41.755 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -342.156710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.156710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.156710 (E_RNA) where: Base-Base interactions energy: -217.997 where: short stacking energy: -102.816 Base-Backbone interact. energy: -0.600 local terms energy: -123.559962 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -292.330268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.330268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.330268 (E_RNA) where: Base-Base interactions energy: -157.932 where: short stacking energy: -87.933 Base-Backbone interact. energy: -0.384 local terms energy: -134.014769 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -173.135256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.135256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.135256 (E_RNA) where: Base-Base interactions energy: -59.842 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.656 local terms energy: -112.637381 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -17.516 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -165.035792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.035792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.035792 (E_RNA) where: Base-Base interactions energy: -54.892 where: short stacking energy: -54.727 Base-Backbone interact. energy: -1.071 local terms energy: -109.072077 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -573.453385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.453385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453385 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -176.420 Base-Backbone interact. energy: -0.255 local terms energy: -193.214005 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -46.475 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -536.382488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.382488 (E_RNA) where: Base-Base interactions energy: -346.403 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.292 local terms energy: -189.688007 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -502.887744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.887744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.887744 (E_RNA) where: Base-Base interactions energy: -320.506 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.183 local terms energy: -182.199074 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -514.834090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.834090 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -143.364 Base-Backbone interact. energy: -2.538 local terms energy: -157.450252 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -479.454981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.454981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.454981 (E_RNA) where: Base-Base interactions energy: -311.434 where: short stacking energy: -154.269 Base-Backbone interact. energy: 0.200 local terms energy: -168.221355 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -436.273907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.273907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.273907 (E_RNA) where: Base-Base interactions energy: -300.800 where: short stacking energy: -107.931 Base-Backbone interact. energy: -1.900 local terms energy: -133.574392 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.161 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -359.748911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.748911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.748911 (E_RNA) where: Base-Base interactions energy: -212.784 where: short stacking energy: -116.366 Base-Backbone interact. energy: -1.059 local terms energy: -145.905551 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -256.863478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.863478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.863478 (E_RNA) where: Base-Base interactions energy: -145.426 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.323 local terms energy: -111.115021 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -184.179369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.179369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.179369 (E_RNA) where: Base-Base interactions energy: -75.122 where: short stacking energy: -45.888 Base-Backbone interact. energy: 0.577 local terms energy: -109.634520 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: 0.854 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -159.503223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.503223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.503223 (E_RNA) where: Base-Base interactions energy: -60.619 where: short stacking energy: -56.132 Base-Backbone interact. energy: -0.625 local terms energy: -98.260107 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -583.553668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.553668 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -190.193 Base-Backbone interact. energy: -0.394 local terms energy: -197.418393 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -476.507373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.507373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.507373 (E_RNA) where: Base-Base interactions energy: -310.252 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.567 local terms energy: -165.688849 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -37.128 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -513.114525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.114525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114525 (E_RNA) where: Base-Base interactions energy: -350.922 where: short stacking energy: -153.465 Base-Backbone interact. energy: 3.076 local terms energy: -165.268369 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -548.398002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.398002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.398002 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -149.647 Base-Backbone interact. energy: -1.912 local terms energy: -180.609292 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -465.974706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.974706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.974706 (E_RNA) where: Base-Base interactions energy: -291.811 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.016 local terms energy: -174.147369 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -414.352650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.352650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.352650 (E_RNA) where: Base-Base interactions energy: -258.861 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.166 local terms energy: -155.325160 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -355.876525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.876525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.876525 (E_RNA) where: Base-Base interactions energy: -213.099 where: short stacking energy: -108.308 Base-Backbone interact. energy: -1.164 local terms energy: -141.613746 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -237.779663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.779663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.779663 (E_RNA) where: Base-Base interactions energy: -116.601 where: short stacking energy: -70.443 Base-Backbone interact. energy: 2.177 local terms energy: -123.356357 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -186.568978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.568978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.568978 (E_RNA) where: Base-Base interactions energy: -63.358 where: short stacking energy: -41.078 Base-Backbone interact. energy: 0.877 local terms energy: -124.087874 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -168.775599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.775599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.775599 (E_RNA) where: Base-Base interactions energy: -48.090 where: short stacking energy: -44.684 Base-Backbone interact. energy: -0.418 local terms energy: -120.268556 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: 0.179 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -571.101456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.101456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.101456 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -174.234 Base-Backbone interact. energy: -1.180 local terms energy: -185.543659 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -493.823766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.823766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.823766 (E_RNA) where: Base-Base interactions energy: -311.554 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.386 local terms energy: -181.884260 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -556.370760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.370760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370760 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -158.781 Base-Backbone interact. energy: 3.179 local terms energy: -167.418884 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -20.402 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -528.448473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.448473 (E_RNA) where: Base-Base interactions energy: -354.192 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.335 local terms energy: -173.922249 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -464.923159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.923159 (E_RNA) where: Base-Base interactions energy: -300.898 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.227 local terms energy: -163.797465 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -394.960538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.960538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.960538 (E_RNA) where: Base-Base interactions energy: -250.117 where: short stacking energy: -119.137 Base-Backbone interact. energy: 0.900 local terms energy: -145.742733 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -348.574010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.574010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.574010 (E_RNA) where: Base-Base interactions energy: -205.417 where: short stacking energy: -108.925 Base-Backbone interact. energy: 1.952 local terms energy: -145.109580 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -200.089075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.089075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.089075 (E_RNA) where: Base-Base interactions energy: -86.215 where: short stacking energy: -64.499 Base-Backbone interact. energy: -2.469 local terms energy: -111.405688 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.559 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -182.554316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.554316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.554316 (E_RNA) where: Base-Base interactions energy: -61.965 where: short stacking energy: -58.931 Base-Backbone interact. energy: -1.900 local terms energy: -118.689268 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -182.247511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.247511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.247511 (E_RNA) where: Base-Base interactions energy: -78.946 where: short stacking energy: -61.867 Base-Backbone interact. energy: -1.630 local terms energy: -101.671009 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -3.430 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -561.590415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590415 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -174.081 Base-Backbone interact. energy: -1.001 local terms energy: -187.661893 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -570.471004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471004 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -157.367 Base-Backbone interact. energy: -1.081 local terms energy: -171.409205 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -45.868 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -493.222283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.222283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.222283 (E_RNA) where: Base-Base interactions energy: -313.562 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.506 local terms energy: -179.154741 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -520.651608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651608 (E_RNA) where: Base-Base interactions energy: -342.581 where: short stacking energy: -166.016 Base-Backbone interact. energy: 0.061 local terms energy: -178.131056 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -461.275032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.275032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.275032 (E_RNA) where: Base-Base interactions energy: -292.527 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.504 local terms energy: -168.244174 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -381.549502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.549502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.549502 (E_RNA) where: Base-Base interactions energy: -244.079 where: short stacking energy: -111.182 Base-Backbone interact. energy: -0.744 local terms energy: -136.726524 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -370.305394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.305394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.305394 (E_RNA) where: Base-Base interactions energy: -238.282 where: short stacking energy: -105.643 Base-Backbone interact. energy: 1.668 local terms energy: -133.690940 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -255.552131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.552131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.552131 (E_RNA) where: Base-Base interactions energy: -121.551 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.602 local terms energy: -133.399419 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -178.153337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.153337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.153337 (E_RNA) where: Base-Base interactions energy: -69.688 where: short stacking energy: -49.863 Base-Backbone interact. energy: -0.831 local terms energy: -107.634670 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: 3.353 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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -167.644081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.644081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.644081 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -53.615 Base-Backbone interact. energy: -0.118 local terms energy: -109.408103 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -590.816644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.816644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816644 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -155.824 Base-Backbone interact. energy: 0.904 local terms energy: -172.749410 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -44.239 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: 98 Temperature: 0.950000 Total energy: -555.528548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528548 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -178.392 Base-Backbone interact. energy: -0.815 local terms energy: -185.227311 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -49.845 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -519.374853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.374853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.374853 (E_RNA) where: Base-Base interactions energy: -342.498 where: short stacking energy: -166.064 Base-Backbone interact. energy: 1.219 local terms energy: -178.095743 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -480.342870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.342870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.342870 (E_RNA) where: Base-Base interactions energy: -306.807 where: short stacking energy: -151.945 Base-Backbone interact. energy: 0.205 local terms energy: -173.740215 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -38.879 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -463.301661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.301661 (E_RNA) where: Base-Base interactions energy: -294.927 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.448 local terms energy: -167.925917 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -39.138 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: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -393.132911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.132911 (E_RNA) where: Base-Base interactions energy: -237.731 where: short stacking energy: -102.449 Base-Backbone interact. energy: -1.599 local terms energy: -153.802772 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -370.080033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.080033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.080033 (E_RNA) where: Base-Base interactions energy: -215.674 where: short stacking energy: -90.237 Base-Backbone interact. energy: -2.086 local terms energy: -152.319324 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -256.573686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.573686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.573686 (E_RNA) where: Base-Base interactions energy: -138.885 where: short stacking energy: -75.000 Base-Backbone interact. energy: 0.505 local terms energy: -118.193135 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -170.371465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.371465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.371465 (E_RNA) where: Base-Base interactions energy: -56.243 where: short stacking energy: -54.714 Base-Backbone interact. energy: 0.482 local terms energy: -114.610595 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -155.084623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.084623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.084623 (E_RNA) where: Base-Base interactions energy: -67.977 where: short stacking energy: -55.545 Base-Backbone interact. energy: 0.045 local terms energy: -87.152137 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: 7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -600.101400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101400 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -172.387 Base-Backbone interact. energy: -1.668 local terms energy: -179.392138 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.081 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: 99 Temperature: 0.950000 Total energy: -561.517264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.517264 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -183.703 Base-Backbone interact. energy: -1.030 local terms energy: -183.796436 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -501.720065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.720065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720065 (E_RNA) where: Base-Base interactions energy: -323.686 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.610 local terms energy: -177.423936 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -463.809450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809450 (E_RNA) where: Base-Base interactions energy: -295.859 where: short stacking energy: -135.184 Base-Backbone interact. energy: -0.062 local terms energy: -167.888537 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -29.345 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -458.480895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.480895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.480895 (E_RNA) where: Base-Base interactions energy: -281.805 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.250 local terms energy: -176.426010 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -418.638238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.638238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.638238 (E_RNA) where: Base-Base interactions energy: -277.395 where: short stacking energy: -139.350 Base-Backbone interact. energy: -0.515 local terms energy: -140.728686 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -359.584114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.584114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.584114 (E_RNA) where: Base-Base interactions energy: -220.588 where: short stacking energy: -97.661 Base-Backbone interact. energy: -0.524 local terms energy: -138.471507 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -305.170629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.170629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.170629 (E_RNA) where: Base-Base interactions energy: -173.349 where: short stacking energy: -93.427 Base-Backbone interact. energy: 1.349 local terms energy: -133.170558 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -12.617 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: 99 Temperature: 1.300000 Total energy: -183.433385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.433385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.433385 (E_RNA) where: Base-Base interactions energy: -84.944 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.446 local terms energy: -98.043207 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: 3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -184.092640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.092640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.092640 (E_RNA) where: Base-Base interactions energy: -68.124 where: short stacking energy: -48.283 Base-Backbone interact. energy: -1.307 local terms energy: -114.662291 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -12.266 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -580.533725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533725 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -143.612 Base-Backbone interact. energy: -2.406 local terms energy: -169.264354 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -42.968 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: 100 Temperature: 0.950000 Total energy: -562.843282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.843282 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -184.457 Base-Backbone interact. energy: 1.255 local terms energy: -198.313501 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -45.440 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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -502.928483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.928483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.928483 (E_RNA) where: Base-Base interactions energy: -321.546 where: short stacking energy: -153.754 Base-Backbone interact. energy: 0.524 local terms energy: -181.906531 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -468.189830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.189830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189830 (E_RNA) where: Base-Base interactions energy: -304.974 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.195 local terms energy: -163.020827 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -480.232154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.232154 (E_RNA) where: Base-Base interactions energy: -317.916 where: short stacking energy: -150.737 Base-Backbone interact. energy: 1.244 local terms energy: -163.560559 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -402.920032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.920032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.920032 (E_RNA) where: Base-Base interactions energy: -249.139 where: short stacking energy: -115.749 Base-Backbone interact. energy: 1.141 local terms energy: -154.921828 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -344.147293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.147293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.147293 (E_RNA) where: Base-Base interactions energy: -186.685 where: short stacking energy: -96.955 Base-Backbone interact. energy: -1.630 local terms energy: -155.831771 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -340.613859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.613859 (E_RNA) where: Base-Base interactions energy: -209.463 where: short stacking energy: -107.400 Base-Backbone interact. energy: -0.510 local terms energy: -130.640850 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -19.044 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -175.758715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.758715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.758715 (E_RNA) where: Base-Base interactions energy: -49.352 where: short stacking energy: -47.203 Base-Backbone interact. energy: -0.808 local terms energy: -125.599035 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -168.978822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.978822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.978822 (E_RNA) where: Base-Base interactions energy: -57.721 where: short stacking energy: -56.693 Base-Backbone interact. energy: 0.580 local terms energy: -111.837250 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -11.427 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: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -595.445851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.445851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.445851 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -169.611 Base-Backbone interact. energy: 0.305 local terms energy: -179.589467 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -572.217400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217400 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -179.232 Base-Backbone interact. energy: 0.682 local terms energy: -192.917120 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -517.101774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.101774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.101774 (E_RNA) where: Base-Base interactions energy: -330.855 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.264 local terms energy: -185.982617 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -485.282839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.282839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.282839 (E_RNA) where: Base-Base interactions energy: -331.509 where: short stacking energy: -164.159 Base-Backbone interact. energy: -1.063 local terms energy: -152.710117 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -470.748313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.748313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.748313 (E_RNA) where: Base-Base interactions energy: -303.459 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.449 local terms energy: -166.839933 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -418.346746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.346746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.346746 (E_RNA) where: Base-Base interactions energy: -258.697 where: short stacking energy: -117.721 Base-Backbone interact. energy: -0.306 local terms energy: -159.344513 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -334.647006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.647006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.647006 (E_RNA) where: Base-Base interactions energy: -217.730 where: short stacking energy: -99.482 Base-Backbone interact. energy: -1.231 local terms energy: -115.686026 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -17.828 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: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -364.275065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.275065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.275065 (E_RNA) where: Base-Base interactions energy: -221.147 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.245 local terms energy: -142.882178 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -173.466338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.466338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.466338 (E_RNA) where: Base-Base interactions energy: -61.748 where: short stacking energy: -48.225 Base-Backbone interact. energy: -0.380 local terms energy: -111.337843 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -18.605 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: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -169.933933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.933933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.933933 (E_RNA) where: Base-Base interactions energy: -70.700 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.697 local terms energy: -98.536597 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -4.317 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -605.534119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.534119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.534119 (E_RNA) where: Base-Base interactions energy: -414.741 where: short stacking energy: -159.678 Base-Backbone interact. energy: -3.365 local terms energy: -187.428298 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -543.186742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.186742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186742 (E_RNA) where: Base-Base interactions energy: -349.908 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.423 local terms energy: -192.856094 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -502.875753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.875753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875753 (E_RNA) where: Base-Base interactions energy: -327.121 where: short stacking energy: -157.996 Base-Backbone interact. energy: -1.067 local terms energy: -174.687201 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -517.918557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.918557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.918557 (E_RNA) where: Base-Base interactions energy: -334.107 where: short stacking energy: -161.790 Base-Backbone interact. energy: -1.613 local terms energy: -182.199012 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -465.682695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.682695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.682695 (E_RNA) where: Base-Base interactions energy: -291.192 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.749 local terms energy: -173.741745 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -29.000 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -389.232162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.232162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.232162 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.895 local terms energy: -140.182224 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -359.544113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.544113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.544113 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -108.017 Base-Backbone interact. energy: -2.065 local terms energy: -132.136570 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -360.771590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.771590 (E_RNA) where: Base-Base interactions energy: -226.185 where: short stacking energy: -122.495 Base-Backbone interact. energy: 5.879 local terms energy: -140.465878 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -186.237948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.237948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.237948 (E_RNA) where: Base-Base interactions energy: -70.478 where: short stacking energy: -53.621 Base-Backbone interact. energy: 1.169 local terms energy: -116.928315 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -181.409990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.409990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.409990 (E_RNA) where: Base-Base interactions energy: -66.274 where: short stacking energy: -53.369 Base-Backbone interact. energy: 4.332 local terms energy: -119.468458 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -586.468342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.468342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.468342 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -157.239 Base-Backbone interact. energy: -2.487 local terms energy: -185.421212 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.520 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: 103 Temperature: 0.950000 Total energy: -526.327907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.327907 (E_RNA) where: Base-Base interactions energy: -334.801 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.319 local terms energy: -191.208754 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -550.912717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912717 (E_RNA) where: Base-Base interactions energy: -351.278 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.015 local terms energy: -199.620110 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -508.540630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.540630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.540630 (E_RNA) where: Base-Base interactions energy: -348.981 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.282 local terms energy: -159.277925 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -452.760700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.760700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.760700 (E_RNA) where: Base-Base interactions energy: -304.703 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.042 local terms energy: -148.014823 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -25.100 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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -405.157543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.157543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.157543 (E_RNA) where: Base-Base interactions energy: -256.947 where: short stacking energy: -117.148 Base-Backbone interact. energy: -1.924 local terms energy: -146.287096 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -341.009143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.009143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.009143 (E_RNA) where: Base-Base interactions energy: -195.797 where: short stacking energy: -93.825 Base-Backbone interact. energy: -1.147 local terms energy: -144.064488 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -345.348649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.348649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.348649 (E_RNA) where: Base-Base interactions energy: -207.527 where: short stacking energy: -102.260 Base-Backbone interact. energy: -0.469 local terms energy: -137.353355 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -179.044312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.044312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.044312 (E_RNA) where: Base-Base interactions energy: -56.981 where: short stacking energy: -55.950 Base-Backbone interact. energy: 0.395 local terms energy: -122.457955 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -158.613025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.613025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613025 (E_RNA) where: Base-Base interactions energy: -69.691 where: short stacking energy: -62.955 Base-Backbone interact. energy: -0.379 local terms energy: -88.543672 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -2.491 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -540.895856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.895856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.895856 (E_RNA) where: Base-Base interactions energy: -349.647 where: short stacking energy: -179.174 Base-Backbone interact. energy: -0.100 local terms energy: -191.148902 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -576.492357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.492357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.492357 (E_RNA) where: Base-Base interactions energy: -390.436 where: short stacking energy: -160.629 Base-Backbone interact. energy: 1.166 local terms energy: -187.221831 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -534.379113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.379113 (E_RNA) where: Base-Base interactions energy: -351.076 where: short stacking energy: -174.553 Base-Backbone interact. energy: 0.704 local terms energy: -184.006888 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -517.849408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.849408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.849408 (E_RNA) where: Base-Base interactions energy: -345.940 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.337 local terms energy: -171.572157 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -51.065 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: 104 Temperature: 1.100000 Total energy: -450.397107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.397107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.397107 (E_RNA) where: Base-Base interactions energy: -290.487 where: short stacking energy: -129.694 Base-Backbone interact. energy: -0.458 local terms energy: -159.451510 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -30.766 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -425.617711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.617711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.617711 (E_RNA) where: Base-Base interactions energy: -269.136 where: short stacking energy: -125.573 Base-Backbone interact. energy: 0.512 local terms energy: -156.993187 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -355.309486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.309486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.309486 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -108.509 Base-Backbone interact. energy: -1.299 local terms energy: -146.330665 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -22.655 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: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -329.151395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.151395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.151395 (E_RNA) where: Base-Base interactions energy: -206.075 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.108 local terms energy: -122.968261 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -190.631501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.631501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.631501 (E_RNA) where: Base-Base interactions energy: -72.078 where: short stacking energy: -50.615 Base-Backbone interact. energy: -0.510 local terms energy: -118.042948 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -174.342541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.342541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.342541 (E_RNA) where: Base-Base interactions energy: -61.424 where: short stacking energy: -59.513 Base-Backbone interact. energy: -0.454 local terms energy: -112.463743 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -527.185250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.185250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.185250 (E_RNA) where: Base-Base interactions energy: -346.299 where: short stacking energy: -182.848 Base-Backbone interact. energy: 0.361 local terms energy: -181.247182 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -576.787762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.787762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787762 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -167.885 Base-Backbone interact. energy: -1.083 local terms energy: -174.558246 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -51.440 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -545.676705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.676705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.676705 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.172 local terms energy: -183.603846 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -531.494424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.494424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.494424 (E_RNA) where: Base-Base interactions energy: -362.770 where: short stacking energy: -161.746 Base-Backbone interact. energy: -1.127 local terms energy: -167.596554 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -460.123269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.123269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.123269 (E_RNA) where: Base-Base interactions energy: -291.910 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.228 local terms energy: -167.984866 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -414.293465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.293465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.293465 (E_RNA) where: Base-Base interactions energy: -259.617 where: short stacking energy: -120.467 Base-Backbone interact. energy: -1.382 local terms energy: -153.293705 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -32.163 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -394.599713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.599713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.599713 (E_RNA) where: Base-Base interactions energy: -260.488 where: short stacking energy: -124.173 Base-Backbone interact. energy: -0.104 local terms energy: -134.007679 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -340.308565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.308565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.308565 (E_RNA) where: Base-Base interactions energy: -206.299 where: short stacking energy: -94.973 Base-Backbone interact. energy: -0.775 local terms energy: -133.234666 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -169.467910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.467910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.467910 (E_RNA) where: Base-Base interactions energy: -68.084 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.738 local terms energy: -100.645470 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: 4.737 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -168.361758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.361758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.361758 (E_RNA) where: Base-Base interactions energy: -87.651 where: short stacking energy: -62.377 Base-Backbone interact. energy: -0.781 local terms energy: -79.930265 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: 4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -578.048693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048693 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.896 local terms energy: -187.034823 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -511.811481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.811481 (E_RNA) where: Base-Base interactions energy: -327.674 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.618 local terms energy: -183.519786 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -536.307813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.307813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.307813 (E_RNA) where: Base-Base interactions energy: -358.389 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.677 local terms energy: -177.241166 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -45.248 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -520.109970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.109970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.109970 (E_RNA) where: Base-Base interactions energy: -349.480 where: short stacking energy: -161.180 Base-Backbone interact. energy: 0.260 local terms energy: -170.890121 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -428.283745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.283745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.283745 (E_RNA) where: Base-Base interactions energy: -271.648 where: short stacking energy: -130.824 Base-Backbone interact. energy: -0.547 local terms energy: -156.088403 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -33.460 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: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -371.160080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.160080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.160080 (E_RNA) where: Base-Base interactions energy: -243.251 where: short stacking energy: -105.794 Base-Backbone interact. energy: -0.417 local terms energy: -127.491899 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -403.720984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.720984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.720984 (E_RNA) where: Base-Base interactions energy: -249.954 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.970 local terms energy: -152.796860 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -311.757533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.757533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.757533 (E_RNA) where: Base-Base interactions energy: -192.900 where: short stacking energy: -79.977 Base-Backbone interact. energy: 1.365 local terms energy: -120.222300 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -185.671670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.671670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.671670 (E_RNA) where: Base-Base interactions energy: -83.114 where: short stacking energy: -81.095 Base-Backbone interact. energy: 2.461 local terms energy: -105.018435 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.927 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -179.184620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.184620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.184620 (E_RNA) where: Base-Base interactions energy: -70.421 where: short stacking energy: -50.369 Base-Backbone interact. energy: -1.138 local terms energy: -107.625360 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -15.164 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -566.614213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.614213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614213 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -159.534 Base-Backbone interact. energy: -1.783 local terms energy: -186.027900 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -50.352 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -563.103639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103639 (E_RNA) where: Base-Base interactions energy: -374.324 where: short stacking energy: -191.682 Base-Backbone interact. energy: -1.129 local terms energy: -187.650006 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -489.243274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.243274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.243274 (E_RNA) where: Base-Base interactions energy: -318.344 where: short stacking energy: -158.844 Base-Backbone interact. energy: 0.432 local terms energy: -171.331244 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -461.813408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.813408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.813408 (E_RNA) where: Base-Base interactions energy: -302.448 where: short stacking energy: -128.419 Base-Backbone interact. energy: 0.765 local terms energy: -160.130067 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -462.951946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.951946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.951946 (E_RNA) where: Base-Base interactions energy: -302.481 where: short stacking energy: -141.594 Base-Backbone interact. energy: 1.281 local terms energy: -161.752536 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -422.459814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.459814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.459814 (E_RNA) where: Base-Base interactions energy: -274.620 where: short stacking energy: -144.239 Base-Backbone interact. energy: 2.912 local terms energy: -150.751914 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -375.898879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.898879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.898879 (E_RNA) where: Base-Base interactions energy: -235.792 where: short stacking energy: -105.081 Base-Backbone interact. energy: -0.443 local terms energy: -139.663609 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -26.739 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -318.966588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.966588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.966588 (E_RNA) where: Base-Base interactions energy: -195.852 where: short stacking energy: -81.174 Base-Backbone interact. energy: 0.706 local terms energy: -123.820176 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -22.722 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -187.025707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.025707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.025707 (E_RNA) where: Base-Base interactions energy: -78.845 where: short stacking energy: -66.357 Base-Backbone interact. energy: -1.400 local terms energy: -106.781214 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -164.204891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.204891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.204891 (E_RNA) where: Base-Base interactions energy: -68.342 where: short stacking energy: -53.509 Base-Backbone interact. energy: 0.132 local terms energy: -95.995472 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -562.367188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.367188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.367188 (E_RNA) where: Base-Base interactions energy: -362.908 where: short stacking energy: -185.581 Base-Backbone interact. energy: -0.529 local terms energy: -198.929830 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -545.773811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.773811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.773811 (E_RNA) where: Base-Base interactions energy: -362.896 where: short stacking energy: -157.050 Base-Backbone interact. energy: -1.561 local terms energy: -181.316741 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -48.181 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -473.869992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.869992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.869992 (E_RNA) where: Base-Base interactions energy: -303.414 where: short stacking energy: -149.565 Base-Backbone interact. energy: -1.983 local terms energy: -168.472858 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -460.965807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.965807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.965807 (E_RNA) where: Base-Base interactions energy: -290.924 where: short stacking energy: -121.882 Base-Backbone interact. energy: -1.358 local terms energy: -168.683444 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -469.454722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.454722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.454722 (E_RNA) where: Base-Base interactions energy: -303.743 where: short stacking energy: -142.046 Base-Backbone interact. energy: -0.516 local terms energy: -165.195370 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -439.966508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.966508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.966508 (E_RNA) where: Base-Base interactions energy: -276.739 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.092 local terms energy: -163.135506 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -37.970 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: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -334.672615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.672615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.672615 (E_RNA) where: Base-Base interactions energy: -203.748 where: short stacking energy: -92.576 Base-Backbone interact. energy: 0.714 local terms energy: -131.639229 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -370.369096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.369096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.369096 (E_RNA) where: Base-Base interactions energy: -231.182 where: short stacking energy: -111.234 Base-Backbone interact. energy: -1.038 local terms energy: -138.149635 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -23.457 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -193.134553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.134553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.134553 (E_RNA) where: Base-Base interactions energy: -77.599 where: short stacking energy: -52.574 Base-Backbone interact. energy: -0.251 local terms energy: -115.284709 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: 1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -169.432146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.432146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.432146 (E_RNA) where: Base-Base interactions energy: -68.730 where: short stacking energy: -48.302 Base-Backbone interact. energy: 0.203 local terms energy: -100.905298 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: 6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -570.536555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.536555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536555 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -180.960 Base-Backbone interact. energy: -0.714 local terms energy: -189.567494 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -53.639 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -539.709674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.709674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.709674 (E_RNA) where: Base-Base interactions energy: -357.544 where: short stacking energy: -162.636 Base-Backbone interact. energy: -1.143 local terms energy: -181.022113 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -503.637769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.637769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.637769 (E_RNA) where: Base-Base interactions energy: -317.902 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.480 local terms energy: -185.255797 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -493.321505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.321505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.321505 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.759 local terms energy: -182.911076 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -45.337 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: 109 Temperature: 1.100000 Total energy: -430.442392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.442392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442392 (E_RNA) where: Base-Base interactions energy: -270.404 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.405 local terms energy: -159.633726 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -420.913140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.913140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.913140 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -118.798 Base-Backbone interact. energy: 0.679 local terms energy: -159.915962 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -361.219409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.219409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.219409 (E_RNA) where: Base-Base interactions energy: -222.774 where: short stacking energy: -91.312 Base-Backbone interact. energy: -1.194 local terms energy: -137.251205 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -301.102237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.102237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.102237 (E_RNA) where: Base-Base interactions energy: -185.856 where: short stacking energy: -78.895 Base-Backbone interact. energy: 0.386 local terms energy: -115.631806 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -17.489 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -197.059101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.059101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.059101 (E_RNA) where: Base-Base interactions energy: -85.783 where: short stacking energy: -72.942 Base-Backbone interact. energy: 1.783 local terms energy: -113.059101 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -203.138643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.138643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.138643 (E_RNA) where: Base-Base interactions energy: -89.769 where: short stacking energy: -46.727 Base-Backbone interact. energy: -0.807 local terms energy: -112.563058 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: 4.891 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -559.896450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896450 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.900 local terms energy: -190.700909 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -50.021 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: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -526.383347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.383347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.383347 (E_RNA) where: Base-Base interactions energy: -346.272 where: short stacking energy: -147.022 Base-Backbone interact. energy: -1.460 local terms energy: -178.651163 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -489.815717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.815717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815717 (E_RNA) where: Base-Base interactions energy: -330.768 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.631 local terms energy: -158.416830 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -494.679143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.679143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.679143 (E_RNA) where: Base-Base interactions energy: -318.358 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.673 local terms energy: -175.647567 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -445.064126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.064126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.064126 (E_RNA) where: Base-Base interactions energy: -286.296 where: short stacking energy: -142.263 Base-Backbone interact. energy: -1.542 local terms energy: -157.225911 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -446.259363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.259363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.259363 (E_RNA) where: Base-Base interactions energy: -280.057 where: short stacking energy: -132.990 Base-Backbone interact. energy: -1.366 local terms energy: -164.837167 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -338.569924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.569924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.569924 (E_RNA) where: Base-Base interactions energy: -206.174 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.148 local terms energy: -132.247654 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -247.475920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.475920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.475920 (E_RNA) where: Base-Base interactions energy: -116.409 where: short stacking energy: -72.016 Base-Backbone interact. energy: 0.376 local terms energy: -131.443387 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -229.665283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.665283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.665283 (E_RNA) where: Base-Base interactions energy: -110.790 where: short stacking energy: -66.258 Base-Backbone interact. energy: -1.506 local terms energy: -117.368836 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.548 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -168.156092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.156092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.156092 (E_RNA) where: Base-Base interactions energy: -67.109 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.612 local terms energy: -100.435431 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: 8.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -552.805957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.805957 (E_RNA) where: Base-Base interactions energy: -357.398 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.142 local terms energy: -195.265137 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -543.330119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.330119 (E_RNA) where: Base-Base interactions energy: -371.358 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.747 local terms energy: -171.225717 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -488.850412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.850412 (E_RNA) where: Base-Base interactions energy: -327.414 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.603 local terms energy: -160.832853 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -489.764596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.764596 (E_RNA) where: Base-Base interactions energy: -308.412 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.523 local terms energy: -180.829217 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -469.034011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.034011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.034011 (E_RNA) where: Base-Base interactions energy: -311.543 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.049 local terms energy: -157.442258 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -38.301 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -444.355501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.355501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.355501 (E_RNA) where: Base-Base interactions energy: -276.323 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.490 local terms energy: -167.542500 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -345.066329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.066329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.066329 (E_RNA) where: Base-Base interactions energy: -203.239 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.170 local terms energy: -140.657102 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -245.648366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.648366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.648366 (E_RNA) where: Base-Base interactions energy: -133.549 where: short stacking energy: -76.383 Base-Backbone interact. energy: -0.888 local terms energy: -111.211230 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -16.333 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -258.513939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.513939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.513939 (E_RNA) where: Base-Base interactions energy: -150.527 where: short stacking energy: -83.980 Base-Backbone interact. energy: 0.495 local terms energy: -108.481743 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -192.799491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.799491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.799491 (E_RNA) where: Base-Base interactions energy: -107.704 where: short stacking energy: -72.670 Base-Backbone interact. energy: 2.845 local terms energy: -87.940433 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -9.532 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: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -565.894911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894911 (E_RNA) where: Base-Base interactions energy: -381.062 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.578 local terms energy: -184.254270 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.470 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -566.376277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376277 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -184.078 Base-Backbone interact. energy: -0.038 local terms energy: -189.995190 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -53.924 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -496.544803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.544803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.544803 (E_RNA) where: Base-Base interactions energy: -330.590 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.716 local terms energy: -165.238707 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -38.156 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: 112 Temperature: 1.050000 Total energy: -484.907908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.907908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.907908 (E_RNA) where: Base-Base interactions energy: -317.819 where: short stacking energy: -160.136 Base-Backbone interact. energy: 7.545 local terms energy: -174.634531 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -432.101135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.101135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.101135 (E_RNA) where: Base-Base interactions energy: -279.486 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.403 local terms energy: -152.212696 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -450.660540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.660540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.660540 (E_RNA) where: Base-Base interactions energy: -285.180 where: short stacking energy: -147.836 Base-Backbone interact. energy: 0.288 local terms energy: -165.768628 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -323.505214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.505214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.505214 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -88.774 Base-Backbone interact. energy: -0.470 local terms energy: -125.907093 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -6.698 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -256.701794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.701794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.701794 (E_RNA) where: Base-Base interactions energy: -134.690 where: short stacking energy: -76.345 Base-Backbone interact. energy: -0.442 local terms energy: -121.569260 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -8.821 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -181.910410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.910410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.910410 (E_RNA) where: Base-Base interactions energy: -63.042 where: short stacking energy: -57.919 Base-Backbone interact. energy: 0.098 local terms energy: -118.966183 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: 0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -243.087368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.087368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.087368 (E_RNA) where: Base-Base interactions energy: -110.788 where: short stacking energy: -60.487 Base-Backbone interact. energy: -0.497 local terms energy: -131.802402 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -574.608988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.608988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608988 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -159.578 Base-Backbone interact. energy: -2.666 local terms energy: -184.479099 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -45.271 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: 113 Temperature: 0.950000 Total energy: -565.403635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403635 (E_RNA) where: Base-Base interactions energy: -365.756 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.698 local terms energy: -198.950353 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -505.578417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.578417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.578417 (E_RNA) where: Base-Base interactions energy: -323.976 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.142 local terms energy: -181.460756 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -474.980426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.980426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.980426 (E_RNA) where: Base-Base interactions energy: -305.473 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.004 local terms energy: -169.503610 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -457.867651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.867651 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -137.016 Base-Backbone interact. energy: 0.439 local terms energy: -156.265853 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -447.298488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.298488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.298488 (E_RNA) where: Base-Base interactions energy: -278.496 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.145 local terms energy: -168.657120 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -327.568666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.568666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.568666 (E_RNA) where: Base-Base interactions energy: -177.947 where: short stacking energy: -81.230 Base-Backbone interact. energy: -0.240 local terms energy: -149.382136 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -210.759853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.759853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.759853 (E_RNA) where: Base-Base interactions energy: -85.204 where: short stacking energy: -62.993 Base-Backbone interact. energy: 1.249 local terms energy: -126.804295 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -174.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.102235 (E_RNA) where: Base-Base interactions energy: -73.473 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.235 local terms energy: -100.393721 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -167.982813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.982813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.982813 (E_RNA) where: Base-Base interactions energy: -64.445 where: short stacking energy: -58.282 Base-Backbone interact. energy: -0.206 local terms energy: -103.331579 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -2.690 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -569.869381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869381 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.902 local terms energy: -183.295986 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -53.133 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -551.916871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.916871 (E_RNA) where: Base-Base interactions energy: -367.883 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.707 local terms energy: -183.327622 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -48.849 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: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -494.921503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.921503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.921503 (E_RNA) where: Base-Base interactions energy: -319.986 where: short stacking energy: -147.573 Base-Backbone interact. energy: -0.242 local terms energy: -174.693093 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -494.651628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.651628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.651628 (E_RNA) where: Base-Base interactions energy: -321.452 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.444 local terms energy: -172.755041 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -43.216 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -463.603553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.603553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.603553 (E_RNA) where: Base-Base interactions energy: -318.432 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.194 local terms energy: -144.977824 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -30.246 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -433.709380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.709380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.709380 (E_RNA) where: Base-Base interactions energy: -277.136 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.163 local terms energy: -156.410339 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -327.126519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.126519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.126519 (E_RNA) where: Base-Base interactions energy: -188.853 where: short stacking energy: -95.896 Base-Backbone interact. energy: -1.093 local terms energy: -137.181413 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -228.759408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.759408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.759408 (E_RNA) where: Base-Base interactions energy: -103.545 where: short stacking energy: -65.810 Base-Backbone interact. energy: -1.149 local terms energy: -124.065303 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -159.201148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.201148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.201148 (E_RNA) where: Base-Base interactions energy: -73.120 where: short stacking energy: -40.516 Base-Backbone interact. energy: -0.292 local terms energy: -85.789667 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: 7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -171.362259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.362259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.362259 (E_RNA) where: Base-Base interactions energy: -72.271 where: short stacking energy: -57.997 Base-Backbone interact. energy: -0.452 local terms energy: -98.639160 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -15.163 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: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -560.571915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.571915 (E_RNA) where: Base-Base interactions energy: -380.314 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.093 local terms energy: -180.164518 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -515.753760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.753760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.753760 (E_RNA) where: Base-Base interactions energy: -334.040 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.071 local terms energy: -181.643051 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -46.794 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -535.981992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.981992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.981992 (E_RNA) where: Base-Base interactions energy: -354.035 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.000 local terms energy: -181.946819 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -48.324 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: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -507.259660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259660 (E_RNA) where: Base-Base interactions energy: -331.930 where: short stacking energy: -164.291 Base-Backbone interact. energy: -1.171 local terms energy: -174.158057 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -462.946528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.946528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.946528 (E_RNA) where: Base-Base interactions energy: -302.218 where: short stacking energy: -139.056 Base-Backbone interact. energy: -1.143 local terms energy: -159.585456 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -457.635913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.635913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.635913 (E_RNA) where: Base-Base interactions energy: -291.265 where: short stacking energy: -137.625 Base-Backbone interact. energy: 1.028 local terms energy: -167.398429 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -298.595005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.595005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.595005 (E_RNA) where: Base-Base interactions energy: -170.202 where: short stacking energy: -98.589 Base-Backbone interact. energy: -0.283 local terms energy: -128.110037 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -18.635 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -198.636067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.636067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.636067 (E_RNA) where: Base-Base interactions energy: -80.425 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.803 local terms energy: -117.407561 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -15.683 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -230.381515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.381515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.381515 (E_RNA) where: Base-Base interactions energy: -115.795 where: short stacking energy: -55.538 Base-Backbone interact. energy: -0.722 local terms energy: -113.863695 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -181.501399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.501399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.501399 (E_RNA) where: Base-Base interactions energy: -72.817 where: short stacking energy: -51.327 Base-Backbone interact. energy: -0.031 local terms energy: -108.653333 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -15.344 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -545.313269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.313269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.313269 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.996 local terms energy: -164.738221 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -510.228005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.228005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.228005 (E_RNA) where: Base-Base interactions energy: -320.879 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.094 local terms energy: -189.255141 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -38.992 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -553.254413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254413 (E_RNA) where: Base-Base interactions energy: -380.492 where: short stacking energy: -184.294 Base-Backbone interact. energy: -1.252 local terms energy: -171.510287 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -508.561502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.561502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.561502 (E_RNA) where: Base-Base interactions energy: -335.576 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.590 local terms energy: -172.395863 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -51.341 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: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -440.641695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.641695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.641695 (E_RNA) where: Base-Base interactions energy: -279.120 where: short stacking energy: -129.281 Base-Backbone interact. energy: 1.023 local terms energy: -162.544138 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -436.154177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.154177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.154177 (E_RNA) where: Base-Base interactions energy: -286.827 where: short stacking energy: -134.711 Base-Backbone interact. energy: 1.856 local terms energy: -151.182615 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -34.312 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -309.020552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.020552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.020552 (E_RNA) where: Base-Base interactions energy: -171.076 where: short stacking energy: -94.551 Base-Backbone interact. energy: -1.226 local terms energy: -136.718564 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -192.124462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.124462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.124462 (E_RNA) where: Base-Base interactions energy: -62.587 where: short stacking energy: -61.546 Base-Backbone interact. energy: -0.669 local terms energy: -128.868514 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -12.061 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -236.603744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.603744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.603744 (E_RNA) where: Base-Base interactions energy: -125.378 where: short stacking energy: -64.820 Base-Backbone interact. energy: -1.471 local terms energy: -109.755010 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: 0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -237.980969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.980969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.980969 (E_RNA) where: Base-Base interactions energy: -127.787 where: short stacking energy: -66.314 Base-Backbone interact. energy: 0.614 local terms energy: -110.808098 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -9.287 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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -561.261925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261925 (E_RNA) where: Base-Base interactions energy: -387.258 where: short stacking energy: -175.062 Base-Backbone interact. energy: -0.660 local terms energy: -173.344159 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -558.650000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.650000 (E_RNA) where: Base-Base interactions energy: -375.312 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.085 local terms energy: -183.253238 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -504.037707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.037707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.037707 (E_RNA) where: Base-Base interactions energy: -334.174 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.233 local terms energy: -169.630317 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -512.949565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.949565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.949565 (E_RNA) where: Base-Base interactions energy: -336.514 where: short stacking energy: -168.049 Base-Backbone interact. energy: 0.192 local terms energy: -176.627878 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -439.704054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.704054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.704054 (E_RNA) where: Base-Base interactions energy: -279.434 where: short stacking energy: -130.978 Base-Backbone interact. energy: 0.674 local terms energy: -160.943807 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -29.519 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -430.070438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.070438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.070438 (E_RNA) where: Base-Base interactions energy: -282.921 where: short stacking energy: -140.684 Base-Backbone interact. energy: 3.289 local terms energy: -150.438618 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -25.188 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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -284.031455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.031455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.031455 (E_RNA) where: Base-Base interactions energy: -149.389 where: short stacking energy: -101.679 Base-Backbone interact. energy: -1.112 local terms energy: -133.530465 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -245.352889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.352889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.352889 (E_RNA) where: Base-Base interactions energy: -139.037 where: short stacking energy: -76.513 Base-Backbone interact. energy: 0.381 local terms energy: -106.697073 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -19.889 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -178.263577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.263577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.263577 (E_RNA) where: Base-Base interactions energy: -65.952 where: short stacking energy: -64.041 Base-Backbone interact. energy: 0.317 local terms energy: -112.628698 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -19.338 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -234.894027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.894027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.894027 (E_RNA) where: Base-Base interactions energy: -134.278 where: short stacking energy: -73.236 Base-Backbone interact. energy: -0.883 local terms energy: -99.732796 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -18.450 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -566.843557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.843557 (E_RNA) where: Base-Base interactions energy: -376.142 where: short stacking energy: -168.428 Base-Backbone interact. energy: -1.958 local terms energy: -188.743612 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -551.186908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.186908 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -181.483 Base-Backbone interact. energy: -0.596 local terms energy: -187.803075 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -511.865851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.865851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.865851 (E_RNA) where: Base-Base interactions energy: -318.651 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.781 local terms energy: -192.432925 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -503.962406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.962406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.962406 (E_RNA) where: Base-Base interactions energy: -323.513 where: short stacking energy: -146.437 Base-Backbone interact. energy: -1.369 local terms energy: -179.080785 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -446.693420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.693420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.693420 (E_RNA) where: Base-Base interactions energy: -281.539 where: short stacking energy: -147.563 Base-Backbone interact. energy: -0.094 local terms energy: -165.060183 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -427.235537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.235537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.235537 (E_RNA) where: Base-Base interactions energy: -286.841 where: short stacking energy: -128.880 Base-Backbone interact. energy: -1.383 local terms energy: -139.011168 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -274.801272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.801272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.801272 (E_RNA) where: Base-Base interactions energy: -148.894 where: short stacking energy: -82.584 Base-Backbone interact. energy: -1.026 local terms energy: -124.881108 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -179.790500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.790500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.790500 (E_RNA) where: Base-Base interactions energy: -71.412 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.019 local terms energy: -108.359069 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -187.407788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.407788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.407788 (E_RNA) where: Base-Base interactions energy: -89.485 where: short stacking energy: -73.242 Base-Backbone interact. energy: -1.317 local terms energy: -96.605994 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -152.569781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.569781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.569781 (E_RNA) where: Base-Base interactions energy: -51.924 where: short stacking energy: -49.290 Base-Backbone interact. energy: -0.236 local terms energy: -100.410013 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -22.713 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -570.607574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607574 (E_RNA) where: Base-Base interactions energy: -377.945 where: short stacking energy: -174.657 Base-Backbone interact. energy: -1.218 local terms energy: -191.444448 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -550.405149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.405149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.405149 (E_RNA) where: Base-Base interactions energy: -360.077 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.339 local terms energy: -189.989475 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -507.462062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.462062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.462062 (E_RNA) where: Base-Base interactions energy: -322.543 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.590 local terms energy: -184.329718 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -506.492873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.492873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.492873 (E_RNA) where: Base-Base interactions energy: -330.624 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.319 local terms energy: -175.549800 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -470.160044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.160044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.160044 (E_RNA) where: Base-Base interactions energy: -305.070 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.598 local terms energy: -164.492583 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -436.242420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.242420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.242420 (E_RNA) where: Base-Base interactions energy: -284.177 where: short stacking energy: -131.498 Base-Backbone interact. energy: -1.269 local terms energy: -150.796662 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -285.107036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.107036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.107036 (E_RNA) where: Base-Base interactions energy: -145.371 where: short stacking energy: -76.394 Base-Backbone interact. energy: 0.113 local terms energy: -139.848882 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -236.764625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.764625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.764625 (E_RNA) where: Base-Base interactions energy: -124.144 where: short stacking energy: -49.807 Base-Backbone interact. energy: -1.101 local terms energy: -111.519601 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -178.908606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.908606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.908606 (E_RNA) where: Base-Base interactions energy: -69.992 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.965 local terms energy: -107.952000 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: 1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -174.278624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.278624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.278624 (E_RNA) where: Base-Base interactions energy: -56.055 where: short stacking energy: -46.519 Base-Backbone interact. energy: 1.717 local terms energy: -119.940530 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -571.516610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516610 (E_RNA) where: Base-Base interactions energy: -373.672 where: short stacking energy: -182.882 Base-Backbone interact. energy: -0.712 local terms energy: -197.132692 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -550.911309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.911309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.911309 (E_RNA) where: Base-Base interactions energy: -383.240 where: short stacking energy: -167.160 Base-Backbone interact. energy: -1.184 local terms energy: -166.488292 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -50.572 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: 120 Temperature: 1.000000 Total energy: -527.946088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.946088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.946088 (E_RNA) where: Base-Base interactions energy: -351.176 where: short stacking energy: -163.036 Base-Backbone interact. energy: 0.493 local terms energy: -177.262990 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -46.700 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -493.212212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212212 (E_RNA) where: Base-Base interactions energy: -314.762 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.321 local terms energy: -178.128731 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -447.865910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.865910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.865910 (E_RNA) where: Base-Base interactions energy: -288.037 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.381 local terms energy: -159.448711 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -422.193472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.193472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.193472 (E_RNA) where: Base-Base interactions energy: -274.912 where: short stacking energy: -130.354 Base-Backbone interact. energy: -1.118 local terms energy: -146.163214 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -292.642262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.642262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.642262 (E_RNA) where: Base-Base interactions energy: -162.856 where: short stacking energy: -95.141 Base-Backbone interact. energy: 1.116 local terms energy: -130.902746 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -307.826433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.826433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.826433 (E_RNA) where: Base-Base interactions energy: -185.181 where: short stacking energy: -86.159 Base-Backbone interact. energy: -0.334 local terms energy: -122.311387 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -14.971 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -172.188968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.188968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.188968 (E_RNA) where: Base-Base interactions energy: -72.116 where: short stacking energy: -56.442 Base-Backbone interact. energy: 0.429 local terms energy: -100.502466 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -163.958479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.958479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.958479 (E_RNA) where: Base-Base interactions energy: -68.405 where: short stacking energy: -51.111 Base-Backbone interact. energy: 0.043 local terms energy: -95.596694 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -562.286007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286007 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -186.647 Base-Backbone interact. energy: 0.219 local terms energy: -191.004232 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -54.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -518.232594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.232594 (E_RNA) where: Base-Base interactions energy: -336.884 where: short stacking energy: -151.591 Base-Backbone interact. energy: 1.321 local terms energy: -182.669406 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -515.145612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.145612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145612 (E_RNA) where: Base-Base interactions energy: -351.112 where: short stacking energy: -139.339 Base-Backbone interact. energy: -1.784 local terms energy: -162.249607 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -486.712145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.712145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.712145 (E_RNA) where: Base-Base interactions energy: -322.843 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.966 local terms energy: -162.902869 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -466.817137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.817137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.817137 (E_RNA) where: Base-Base interactions energy: -297.766 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.506 local terms energy: -168.545491 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -431.131107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.131107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.131107 (E_RNA) where: Base-Base interactions energy: -284.196 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.764 local terms energy: -146.170801 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -329.504707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.504707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.504707 (E_RNA) where: Base-Base interactions energy: -187.914 where: short stacking energy: -101.996 Base-Backbone interact. energy: 0.793 local terms energy: -142.383896 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -277.542982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.542982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.542982 (E_RNA) where: Base-Base interactions energy: -155.062 where: short stacking energy: -79.203 Base-Backbone interact. energy: 1.117 local terms energy: -123.598101 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -17.227 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -177.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.724452 (E_RNA) where: Base-Base interactions energy: -66.532 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.921 local terms energy: -110.271522 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -163.368544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.368544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.368544 (E_RNA) where: Base-Base interactions energy: -69.985 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.277 local terms energy: -93.106472 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -18.899 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -563.464754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464754 (E_RNA) where: Base-Base interactions energy: -368.794 where: short stacking energy: -179.571 Base-Backbone interact. energy: -0.066 local terms energy: -194.604427 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -530.786605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.786605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.786605 (E_RNA) where: Base-Base interactions energy: -352.694 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.269 local terms energy: -177.823290 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -41.468 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -544.547494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.547494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.547494 (E_RNA) where: Base-Base interactions energy: -368.272 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.702 local terms energy: -175.574292 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.929 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -479.595658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.595658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.595658 (E_RNA) where: Base-Base interactions energy: -316.881 where: short stacking energy: -150.548 Base-Backbone interact. energy: 0.057 local terms energy: -162.771549 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -457.387086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.387086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.387086 (E_RNA) where: Base-Base interactions energy: -288.771 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.678 local terms energy: -167.938252 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -440.328638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.328638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.328638 (E_RNA) where: Base-Base interactions energy: -289.780 where: short stacking energy: -127.619 Base-Backbone interact. energy: 1.280 local terms energy: -151.829128 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -25.196 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -339.705880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.705880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.705880 (E_RNA) where: Base-Base interactions energy: -199.410 where: short stacking energy: -92.130 Base-Backbone interact. energy: -0.166 local terms energy: -140.129290 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -271.439470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.439470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.439470 (E_RNA) where: Base-Base interactions energy: -146.343 where: short stacking energy: -85.974 Base-Backbone interact. energy: -0.616 local terms energy: -124.479749 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -17.803 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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -189.278143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.278143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.278143 (E_RNA) where: Base-Base interactions energy: -93.956 where: short stacking energy: -52.579 Base-Backbone interact. energy: 0.182 local terms energy: -95.504361 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: 3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -170.886754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.886754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.886754 (E_RNA) where: Base-Base interactions energy: -63.423 where: short stacking energy: -54.139 Base-Backbone interact. energy: -0.593 local terms energy: -106.870890 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: 2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -556.094240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.094240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.094240 (E_RNA) where: Base-Base interactions energy: -362.073 where: short stacking energy: -186.994 Base-Backbone interact. energy: -0.258 local terms energy: -193.763317 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -555.172354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.172354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172354 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -170.828 Base-Backbone interact. energy: -1.684 local terms energy: -170.713224 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -42.929 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -521.624488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.624488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.624488 (E_RNA) where: Base-Base interactions energy: -339.291 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.352 local terms energy: -181.981833 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.070 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -467.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.108377 (E_RNA) where: Base-Base interactions energy: -299.176 where: short stacking energy: -141.723 Base-Backbone interact. energy: -1.272 local terms energy: -166.660999 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -479.178726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.178726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.178726 (E_RNA) where: Base-Base interactions energy: -303.186 where: short stacking energy: -157.469 Base-Backbone interact. energy: -1.495 local terms energy: -174.497913 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -454.585647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.585647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.585647 (E_RNA) where: Base-Base interactions energy: -297.402 where: short stacking energy: -136.432 Base-Backbone interact. energy: -1.122 local terms energy: -156.061986 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -339.638665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.638665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.638665 (E_RNA) where: Base-Base interactions energy: -213.969 where: short stacking energy: -107.510 Base-Backbone interact. energy: 0.358 local terms energy: -126.028377 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -22.618 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -250.350736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.350736 (E_RNA) where: Base-Base interactions energy: -127.684 where: short stacking energy: -77.350 Base-Backbone interact. energy: -0.162 local terms energy: -122.504150 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -171.339543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.339543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.339543 (E_RNA) where: Base-Base interactions energy: -84.544 where: short stacking energy: -52.104 Base-Backbone interact. energy: 0.275 local terms energy: -87.070429 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: 6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -169.626509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.626509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.626509 (E_RNA) where: Base-Base interactions energy: -61.532 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.281 local terms energy: -107.813330 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -561.943807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.943807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943807 (E_RNA) where: Base-Base interactions energy: -375.970 where: short stacking energy: -188.415 Base-Backbone interact. energy: -0.531 local terms energy: -185.442451 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -548.340450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340450 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -162.528 Base-Backbone interact. energy: -2.705 local terms energy: -171.375134 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -508.175712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.175712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.175712 (E_RNA) where: Base-Base interactions energy: -341.425 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.408 local terms energy: -166.342027 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -465.929879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.929879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.929879 (E_RNA) where: Base-Base interactions energy: -302.563 where: short stacking energy: -156.851 Base-Backbone interact. energy: 3.451 local terms energy: -166.818310 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -480.650914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.650914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.650914 (E_RNA) where: Base-Base interactions energy: -318.127 where: short stacking energy: -150.625 Base-Backbone interact. energy: 1.023 local terms energy: -163.546708 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -466.054799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.054799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.054799 (E_RNA) where: Base-Base interactions energy: -299.991 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.250 local terms energy: -165.814380 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -341.563615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.563615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.563615 (E_RNA) where: Base-Base interactions energy: -217.645 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.197 local terms energy: -123.721808 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -264.890617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.890617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.890617 (E_RNA) where: Base-Base interactions energy: -139.186 where: short stacking energy: -88.164 Base-Backbone interact. energy: 2.933 local terms energy: -128.637914 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -19.071 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -204.755815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.755815 (E_RNA) where: Base-Base interactions energy: -100.903 where: short stacking energy: -64.350 Base-Backbone interact. energy: -0.383 local terms energy: -103.469872 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: 6.222 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -192.901524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.901524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.901524 (E_RNA) where: Base-Base interactions energy: -71.957 where: short stacking energy: -53.067 Base-Backbone interact. energy: -1.175 local terms energy: -119.769808 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -22.401 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -559.165669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.165669 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -170.606 Base-Backbone interact. energy: 1.459 local terms energy: -191.161986 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -523.786296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.786296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.786296 (E_RNA) where: Base-Base interactions energy: -357.847 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.298 local terms energy: -165.641433 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -537.998496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.998496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.998496 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -158.553 Base-Backbone interact. energy: -1.265 local terms energy: -177.066111 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -458.428945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.428945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.428945 (E_RNA) where: Base-Base interactions energy: -293.216 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.215 local terms energy: -164.998140 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -456.635271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.635271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.635271 (E_RNA) where: Base-Base interactions energy: -302.304 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.549 local terms energy: -153.782129 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -27.902 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -471.792410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.792410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.792410 (E_RNA) where: Base-Base interactions energy: -311.999 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.234 local terms energy: -159.558842 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -329.125210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.125210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.125210 (E_RNA) where: Base-Base interactions energy: -190.452 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.571 local terms energy: -138.102392 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -270.895241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.895241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.895241 (E_RNA) where: Base-Base interactions energy: -130.484 where: short stacking energy: -67.807 Base-Backbone interact. energy: -0.394 local terms energy: -140.016826 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -194.128465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.128465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.128465 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -57.022 Base-Backbone interact. energy: -0.461 local terms energy: -124.789644 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -21.008 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -160.109266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.109266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.109266 (E_RNA) where: Base-Base interactions energy: -54.705 where: short stacking energy: -37.354 Base-Backbone interact. energy: -0.793 local terms energy: -104.611594 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: 4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -566.144245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.144245 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -180.440 Base-Backbone interact. energy: -0.224 local terms energy: -201.141266 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -539.827114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.827114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.827114 (E_RNA) where: Base-Base interactions energy: -351.260 where: short stacking energy: -159.964 Base-Backbone interact. energy: -1.495 local terms energy: -187.071585 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -536.247468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.247468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247468 (E_RNA) where: Base-Base interactions energy: -356.021 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.022 local terms energy: -180.205049 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -457.356149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.356149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.356149 (E_RNA) where: Base-Base interactions energy: -289.650 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.157 local terms energy: -167.548816 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -453.721000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.721000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.721000 (E_RNA) where: Base-Base interactions energy: -300.109 where: short stacking energy: -136.849 Base-Backbone interact. energy: -0.903 local terms energy: -152.709219 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -454.190262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.190262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.190262 (E_RNA) where: Base-Base interactions energy: -298.371 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.521 local terms energy: -155.297638 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -362.221051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.221051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.221051 (E_RNA) where: Base-Base interactions energy: -213.939 where: short stacking energy: -109.760 Base-Backbone interact. energy: -1.014 local terms energy: -147.268602 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -21.220 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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -253.963020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.963020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.963020 (E_RNA) where: Base-Base interactions energy: -117.032 where: short stacking energy: -67.268 Base-Backbone interact. energy: -0.574 local terms energy: -136.356498 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -198.135190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.135190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.135190 (E_RNA) where: Base-Base interactions energy: -83.838 where: short stacking energy: -66.848 Base-Backbone interact. energy: -0.739 local terms energy: -113.558798 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -11.373 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -167.522389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.522389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.522389 (E_RNA) where: Base-Base interactions energy: -55.450 where: short stacking energy: -43.596 Base-Backbone interact. energy: -0.618 local terms energy: -111.454699 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -575.223934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223934 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -180.973 Base-Backbone interact. energy: -0.115 local terms energy: -197.830643 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -58.488 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -558.425818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425818 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.555 local terms energy: -173.178198 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -41.632 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -518.189965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.189965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.189965 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.744 local terms energy: -165.871002 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -482.338345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.338345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.338345 (E_RNA) where: Base-Base interactions energy: -314.258 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.983 local terms energy: -167.097434 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -421.556951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.556951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.556951 (E_RNA) where: Base-Base interactions energy: -265.210 where: short stacking energy: -131.282 Base-Backbone interact. energy: 0.001 local terms energy: -156.348174 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -460.725720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.725720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725720 (E_RNA) where: Base-Base interactions energy: -291.717 where: short stacking energy: -141.946 Base-Backbone interact. energy: -0.761 local terms energy: -168.247423 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -31.909 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -355.434354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.434354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.434354 (E_RNA) where: Base-Base interactions energy: -212.917 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.529 local terms energy: -141.988469 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -254.161711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.161711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.161711 (E_RNA) where: Base-Base interactions energy: -145.859 where: short stacking energy: -72.971 Base-Backbone interact. energy: 1.045 local terms energy: -109.348403 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -181.242802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.242802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.242802 (E_RNA) where: Base-Base interactions energy: -58.212 where: short stacking energy: -56.303 Base-Backbone interact. energy: -0.421 local terms energy: -122.610146 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -155.573703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.573703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.573703 (E_RNA) where: Base-Base interactions energy: -64.688 where: short stacking energy: -43.973 Base-Backbone interact. energy: -1.223 local terms energy: -89.662517 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -24.253 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -572.692587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.692587 (E_RNA) where: Base-Base interactions energy: -378.371 where: short stacking energy: -184.474 Base-Backbone interact. energy: -0.259 local terms energy: -194.062986 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -552.019054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.019054 (E_RNA) where: Base-Base interactions energy: -369.439 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.441 local terms energy: -182.138408 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -480.545870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.545870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.545870 (E_RNA) where: Base-Base interactions energy: -316.120 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.177 local terms energy: -164.248711 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -516.030424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.030424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.030424 (E_RNA) where: Base-Base interactions energy: -340.074 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.683 local terms energy: -175.273334 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -45.793 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -442.154669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.154669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.154669 (E_RNA) where: Base-Base interactions energy: -280.138 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.524 local terms energy: -161.492709 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -461.763566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.763566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.763566 (E_RNA) where: Base-Base interactions energy: -302.790 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.970 local terms energy: -158.003613 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -373.356592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.356592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.356592 (E_RNA) where: Base-Base interactions energy: -229.594 where: short stacking energy: -113.651 Base-Backbone interact. energy: -1.560 local terms energy: -142.202179 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -266.916515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.916515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.916515 (E_RNA) where: Base-Base interactions energy: -153.576 where: short stacking energy: -68.731 Base-Backbone interact. energy: -1.162 local terms energy: -112.178794 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -17.446 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -162.982172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.982172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.982172 (E_RNA) where: Base-Base interactions energy: -35.362 where: short stacking energy: -27.988 Base-Backbone interact. energy: 0.129 local terms energy: -127.748837 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: 2.033 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -164.599033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.599033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.599033 (E_RNA) where: Base-Base interactions energy: -60.946 where: short stacking energy: -52.128 Base-Backbone interact. energy: 3.212 local terms energy: -106.864704 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: 4.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -565.328840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328840 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -189.945 Base-Backbone interact. energy: -0.009 local terms energy: -195.130404 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -54.162 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: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -563.294817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294817 (E_RNA) where: Base-Base interactions energy: -383.768 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.160 local terms energy: -179.366185 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -50.110 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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -485.497765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.497765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.497765 (E_RNA) where: Base-Base interactions energy: -324.428 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.513 local terms energy: -160.556911 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -448.301432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.301432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.301432 (E_RNA) where: Base-Base interactions energy: -294.623 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.159 local terms energy: -153.519819 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -468.149423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.149423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.149423 (E_RNA) where: Base-Base interactions energy: -320.532 where: short stacking energy: -127.704 Base-Backbone interact. energy: -1.101 local terms energy: -146.517295 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -32.891 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -455.393261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.393261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.393261 (E_RNA) where: Base-Base interactions energy: -292.252 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.399 local terms energy: -162.741892 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -361.776353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.776353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.776353 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -105.083 Base-Backbone interact. energy: -0.436 local terms energy: -132.002450 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -21.258 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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -282.488716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.488716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.488716 (E_RNA) where: Base-Base interactions energy: -160.900 where: short stacking energy: -68.851 Base-Backbone interact. energy: -0.960 local terms energy: -120.628155 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -188.613228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.613228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.613228 (E_RNA) where: Base-Base interactions energy: -70.000 where: short stacking energy: -65.977 Base-Backbone interact. energy: 0.144 local terms energy: -118.756873 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -25.322 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -164.602533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.602533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.602533 (E_RNA) where: Base-Base interactions energy: -55.121 where: short stacking energy: -43.770 Base-Backbone interact. energy: -0.964 local terms energy: -108.517340 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.885 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -570.166204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166204 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -190.320 Base-Backbone interact. energy: -0.099 local terms energy: -180.765805 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -536.612101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.612101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.612101 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.212 local terms energy: -168.992853 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -513.744164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.744164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744164 (E_RNA) where: Base-Base interactions energy: -345.743 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.534 local terms energy: -167.466662 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -450.477980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.477980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.477980 (E_RNA) where: Base-Base interactions energy: -281.003 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.521 local terms energy: -168.954739 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -480.286081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.286081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.286081 (E_RNA) where: Base-Base interactions energy: -320.057 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.203 local terms energy: -160.026215 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -36.528 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -435.851872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.851872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.851872 (E_RNA) where: Base-Base interactions energy: -280.270 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.433 local terms energy: -155.148704 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -362.748778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.748778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.748778 (E_RNA) where: Base-Base interactions energy: -219.355 where: short stacking energy: -108.267 Base-Backbone interact. energy: 0.753 local terms energy: -144.146432 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -303.094997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.094997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.094997 (E_RNA) where: Base-Base interactions energy: -174.056 where: short stacking energy: -84.910 Base-Backbone interact. energy: -0.463 local terms energy: -128.576131 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -18.137 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -170.778571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.778571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.778571 (E_RNA) where: Base-Base interactions energy: -60.528 where: short stacking energy: -36.440 Base-Backbone interact. energy: -0.356 local terms energy: -109.894927 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: 5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -161.016346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.016346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.016346 (E_RNA) where: Base-Base interactions energy: -55.061 where: short stacking energy: -46.083 Base-Backbone interact. energy: -0.813 local terms energy: -105.142289 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: 1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -569.019397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.019397 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -188.061 Base-Backbone interact. energy: 0.422 local terms energy: -182.795588 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -530.539101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539101 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.856 local terms energy: -181.685749 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -516.069354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.069354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.069354 (E_RNA) where: Base-Base interactions energy: -335.622 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.126 local terms energy: -180.320845 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -473.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.741621 (E_RNA) where: Base-Base interactions energy: -326.920 where: short stacking energy: -132.847 Base-Backbone interact. energy: 0.984 local terms energy: -147.805978 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -451.746259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.746259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.746259 (E_RNA) where: Base-Base interactions energy: -280.180 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.882 local terms energy: -170.684131 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -451.314743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.314743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.314743 (E_RNA) where: Base-Base interactions energy: -283.019 where: short stacking energy: -135.236 Base-Backbone interact. energy: -0.556 local terms energy: -167.739859 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -41.854 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -349.983764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.983764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.983764 (E_RNA) where: Base-Base interactions energy: -220.456 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.209 local terms energy: -129.319202 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -294.587303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.587303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.587303 (E_RNA) where: Base-Base interactions energy: -167.069 where: short stacking energy: -94.022 Base-Backbone interact. energy: -0.653 local terms energy: -126.865507 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -165.965697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.965697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.965697 (E_RNA) where: Base-Base interactions energy: -61.061 where: short stacking energy: -59.491 Base-Backbone interact. energy: -1.030 local terms energy: -103.874614 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: 5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -164.408731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.408731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.408731 (E_RNA) where: Base-Base interactions energy: -70.612 where: short stacking energy: -58.499 Base-Backbone interact. energy: 0.774 local terms energy: -94.570594 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: 1.183 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -560.490082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.490082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.490082 (E_RNA) where: Base-Base interactions energy: -370.381 where: short stacking energy: -180.678 Base-Backbone interact. energy: -0.071 local terms energy: -190.038685 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -553.499083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.499083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499083 (E_RNA) where: Base-Base interactions energy: -365.713 where: short stacking energy: -180.207 Base-Backbone interact. energy: -0.924 local terms energy: -186.862288 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -515.523925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.523925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.523925 (E_RNA) where: Base-Base interactions energy: -340.257 where: short stacking energy: -159.109 Base-Backbone interact. energy: -1.154 local terms energy: -174.112591 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -475.691223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.691223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.691223 (E_RNA) where: Base-Base interactions energy: -312.047 where: short stacking energy: -126.994 Base-Backbone interact. energy: -1.855 local terms energy: -161.789114 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -454.038393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.038393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.038393 (E_RNA) where: Base-Base interactions energy: -288.311 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.163 local terms energy: -165.564603 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -449.371205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.371205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.371205 (E_RNA) where: Base-Base interactions energy: -294.101 where: short stacking energy: -130.595 Base-Backbone interact. energy: 1.857 local terms energy: -157.127405 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -354.335721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.335721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.335721 (E_RNA) where: Base-Base interactions energy: -208.311 where: short stacking energy: -91.230 Base-Backbone interact. energy: -0.188 local terms energy: -145.836498 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -262.559356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.559356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.559356 (E_RNA) where: Base-Base interactions energy: -139.560 where: short stacking energy: -69.226 Base-Backbone interact. energy: 1.128 local terms energy: -124.127288 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -172.513623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.513623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.513623 (E_RNA) where: Base-Base interactions energy: -66.445 where: short stacking energy: -48.763 Base-Backbone interact. energy: 5.442 local terms energy: -111.511028 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.900 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -164.113588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.113588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.113588 (E_RNA) where: Base-Base interactions energy: -73.360 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.394 local terms energy: -90.359297 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: 4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -560.953612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953612 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -167.137 Base-Backbone interact. energy: 0.269 local terms energy: -187.434830 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -44.301 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -555.464870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.464870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.464870 (E_RNA) where: Base-Base interactions energy: -370.423 where: short stacking energy: -185.317 Base-Backbone interact. energy: -0.514 local terms energy: -184.527844 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -51.484 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: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -495.480287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.480287 (E_RNA) where: Base-Base interactions energy: -332.342 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.311 local terms energy: -162.827216 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -484.324375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.324375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.324375 (E_RNA) where: Base-Base interactions energy: -315.106 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.927 local terms energy: -168.291367 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -481.904115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.904115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.904115 (E_RNA) where: Base-Base interactions energy: -330.531 where: short stacking energy: -145.946 Base-Backbone interact. energy: 0.875 local terms energy: -152.248604 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -490.882310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.882310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.882310 (E_RNA) where: Base-Base interactions energy: -346.353 where: short stacking energy: -155.085 Base-Backbone interact. energy: -1.146 local terms energy: -143.383562 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -339.347134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.347134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.347134 (E_RNA) where: Base-Base interactions energy: -201.852 where: short stacking energy: -103.883 Base-Backbone interact. energy: -1.393 local terms energy: -136.102412 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -20.773 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -262.678089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.678089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.678089 (E_RNA) where: Base-Base interactions energy: -149.211 where: short stacking energy: -73.269 Base-Backbone interact. energy: 1.964 local terms energy: -115.431509 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -179.421258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.421258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.421258 (E_RNA) where: Base-Base interactions energy: -69.907 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.373 local terms energy: -109.141159 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -17.959 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -173.714259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.714259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.714259 (E_RNA) where: Base-Base interactions energy: -68.534 where: short stacking energy: -60.200 Base-Backbone interact. energy: 0.128 local terms energy: -105.308667 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -568.055183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.055183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055183 (E_RNA) where: Base-Base interactions energy: -379.556 where: short stacking energy: -183.727 Base-Backbone interact. energy: -0.057 local terms energy: -188.441502 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -536.702523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.702523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.702523 (E_RNA) where: Base-Base interactions energy: -356.259 where: short stacking energy: -167.730 Base-Backbone interact. energy: 0.173 local terms energy: -180.616357 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -49.472 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -487.715100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.715100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.715100 (E_RNA) where: Base-Base interactions energy: -319.134 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.973 local terms energy: -167.608709 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -504.762176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.762176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.762176 (E_RNA) where: Base-Base interactions energy: -323.755 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.752 local terms energy: -180.255159 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -491.450667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.450667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.450667 (E_RNA) where: Base-Base interactions energy: -343.325 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.486 local terms energy: -147.640100 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -463.851072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.851072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.851072 (E_RNA) where: Base-Base interactions energy: -311.984 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.147 local terms energy: -151.720262 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -380.403106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.403106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.403106 (E_RNA) where: Base-Base interactions energy: -236.171 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.312 local terms energy: -143.919956 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -278.781016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.781016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.781016 (E_RNA) where: Base-Base interactions energy: -153.265 where: short stacking energy: -89.018 Base-Backbone interact. energy: -1.066 local terms energy: -124.450789 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -13.158 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -169.035044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.035044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.035044 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -27.365 Base-Backbone interact. energy: -1.819 local terms energy: -100.307463 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: 11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -168.729280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.729280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.729280 (E_RNA) where: Base-Base interactions energy: -48.327 where: short stacking energy: -43.275 Base-Backbone interact. energy: 0.116 local terms energy: -120.518244 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -565.811689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.811689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.811689 (E_RNA) where: Base-Base interactions energy: -391.997 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.578 local terms energy: -173.237270 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -556.403275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403275 (E_RNA) where: Base-Base interactions energy: -380.009 where: short stacking energy: -186.565 Base-Backbone interact. energy: -0.093 local terms energy: -176.300971 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -488.774350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.774350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774350 (E_RNA) where: Base-Base interactions energy: -317.100 where: short stacking energy: -150.557 Base-Backbone interact. energy: 0.547 local terms energy: -172.221163 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -515.534882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.534882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.534882 (E_RNA) where: Base-Base interactions energy: -333.383 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.219 local terms energy: -181.932892 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -29.759 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -476.913448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.913448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.913448 (E_RNA) where: Base-Base interactions energy: -314.491 where: short stacking energy: -146.605 Base-Backbone interact. energy: 0.302 local terms energy: -162.724508 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -445.797438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.797438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.797438 (E_RNA) where: Base-Base interactions energy: -302.210 where: short stacking energy: -116.936 Base-Backbone interact. energy: -1.695 local terms energy: -141.892095 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -360.856432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.856432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.856432 (E_RNA) where: Base-Base interactions energy: -220.520 where: short stacking energy: -104.909 Base-Backbone interact. energy: 0.230 local terms energy: -140.565923 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -289.081120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.081120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.081120 (E_RNA) where: Base-Base interactions energy: -152.631 where: short stacking energy: -87.467 Base-Backbone interact. energy: 0.649 local terms energy: -137.098910 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -186.682649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.682649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.682649 (E_RNA) where: Base-Base interactions energy: -75.497 where: short stacking energy: -58.239 Base-Backbone interact. energy: -0.397 local terms energy: -110.788629 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -159.006681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.006681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.006681 (E_RNA) where: Base-Base interactions energy: -66.088 where: short stacking energy: -61.697 Base-Backbone interact. energy: -0.032 local terms energy: -92.887641 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -561.639837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.639837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.639837 (E_RNA) where: Base-Base interactions energy: -371.836 where: short stacking energy: -182.650 Base-Backbone interact. energy: -0.666 local terms energy: -189.137993 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -31.120 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -561.765645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.765645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765645 (E_RNA) where: Base-Base interactions energy: -378.854 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.791 local terms energy: -182.120870 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -536.561625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561625 (E_RNA) where: Base-Base interactions energy: -358.174 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.455 local terms energy: -177.932261 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -484.151824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.151824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.151824 (E_RNA) where: Base-Base interactions energy: -323.944 where: short stacking energy: -161.642 Base-Backbone interact. energy: 0.028 local terms energy: -160.236271 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -459.520376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.520376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.520376 (E_RNA) where: Base-Base interactions energy: -286.154 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.409 local terms energy: -172.957785 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -38.366 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: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -410.568145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.568145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.568145 (E_RNA) where: Base-Base interactions energy: -258.946 where: short stacking energy: -123.005 Base-Backbone interact. energy: -0.371 local terms energy: -151.250576 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -347.593469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.593469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.593469 (E_RNA) where: Base-Base interactions energy: -219.544 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.464 local terms energy: -127.585769 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -265.524610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.524610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.524610 (E_RNA) where: Base-Base interactions energy: -139.353 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.118 local terms energy: -126.053224 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -186.528965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.528965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.528965 (E_RNA) where: Base-Base interactions energy: -83.257 where: short stacking energy: -72.765 Base-Backbone interact. energy: -0.236 local terms energy: -103.036337 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -172.600359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.600359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.600359 (E_RNA) where: Base-Base interactions energy: -79.413 where: short stacking energy: -50.821 Base-Backbone interact. energy: -1.514 local terms energy: -91.674079 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: 2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -550.407946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.407946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407946 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.494 local terms energy: -183.608358 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -549.967615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.967615 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -179.754 Base-Backbone interact. energy: 3.551 local terms energy: -181.485139 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -524.022651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.022651 (E_RNA) where: Base-Base interactions energy: -357.028 where: short stacking energy: -147.275 Base-Backbone interact. energy: -2.166 local terms energy: -164.828992 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -494.398050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.398050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398050 (E_RNA) where: Base-Base interactions energy: -327.172 where: short stacking energy: -149.821 Base-Backbone interact. energy: 2.102 local terms energy: -169.328640 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -445.391928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.391928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391928 (E_RNA) where: Base-Base interactions energy: -287.403 where: short stacking energy: -137.365 Base-Backbone interact. energy: -2.653 local terms energy: -155.335566 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -30.378 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: 137 Temperature: 1.150000 Total energy: -462.516421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.516421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.516421 (E_RNA) where: Base-Base interactions energy: -306.145 where: short stacking energy: -138.963 Base-Backbone interact. energy: -2.159 local terms energy: -154.212843 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -358.408472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.408472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.408472 (E_RNA) where: Base-Base interactions energy: -217.518 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.399 local terms energy: -140.491588 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -273.142884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.142884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.142884 (E_RNA) where: Base-Base interactions energy: -142.026 where: short stacking energy: -79.989 Base-Backbone interact. energy: 0.671 local terms energy: -131.788043 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -20.231 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -167.905004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.905004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.905004 (E_RNA) where: Base-Base interactions energy: -63.057 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.989 local terms energy: -103.858929 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: 5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -161.397456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.397456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.397456 (E_RNA) where: Base-Base interactions energy: -49.420 where: short stacking energy: -41.517 Base-Backbone interact. energy: -0.549 local terms energy: -111.428607 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -569.591065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591065 (E_RNA) where: Base-Base interactions energy: -382.031 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.099 local terms energy: -187.460955 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -550.188439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.188439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188439 (E_RNA) where: Base-Base interactions energy: -370.373 where: short stacking energy: -161.031 Base-Backbone interact. energy: -1.061 local terms energy: -178.753838 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -27.045 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -541.393111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.393111 (E_RNA) where: Base-Base interactions energy: -368.273 where: short stacking energy: -145.224 Base-Backbone interact. energy: -1.243 local terms energy: -171.877099 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -485.482517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.482517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.482517 (E_RNA) where: Base-Base interactions energy: -311.353 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.372 local terms energy: -173.757243 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -457.074649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.074649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.074649 (E_RNA) where: Base-Base interactions energy: -300.966 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.513 local terms energy: -155.595790 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -422.518788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.518788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.518788 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -125.754 Base-Backbone interact. energy: -0.163 local terms energy: -156.028288 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -350.096302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.096302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.096302 (E_RNA) where: Base-Base interactions energy: -215.154 where: short stacking energy: -108.123 Base-Backbone interact. energy: 1.878 local terms energy: -136.819490 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -279.835651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.835651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.835651 (E_RNA) where: Base-Base interactions energy: -149.994 where: short stacking energy: -68.935 Base-Backbone interact. energy: 0.736 local terms energy: -130.577932 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -189.717057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.717057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.717057 (E_RNA) where: Base-Base interactions energy: -72.670 where: short stacking energy: -69.419 Base-Backbone interact. energy: -0.420 local terms energy: -116.627435 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -178.302753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.302753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.302753 (E_RNA) where: Base-Base interactions energy: -72.100 where: short stacking energy: -70.927 Base-Backbone interact. energy: -0.612 local terms energy: -105.590876 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -575.147261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.147261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.147261 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -181.399 Base-Backbone interact. energy: 0.644 local terms energy: -185.468573 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -53.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -553.771983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.771983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771983 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.843 local terms energy: -176.856186 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -525.010002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.010002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.010002 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.941 local terms energy: -178.261519 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -473.985613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.985613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.985613 (E_RNA) where: Base-Base interactions energy: -311.096 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.010 local terms energy: -162.879510 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -461.921068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.921068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.921068 (E_RNA) where: Base-Base interactions energy: -303.828 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.562 local terms energy: -157.530771 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -445.780242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.780242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.780242 (E_RNA) where: Base-Base interactions energy: -280.647 where: short stacking energy: -128.667 Base-Backbone interact. energy: -1.441 local terms energy: -163.692308 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -368.253709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.253709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.253709 (E_RNA) where: Base-Base interactions energy: -235.828 where: short stacking energy: -107.414 Base-Backbone interact. energy: -0.494 local terms energy: -131.931994 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -272.716824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.716824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.716824 (E_RNA) where: Base-Base interactions energy: -151.352 where: short stacking energy: -94.512 Base-Backbone interact. energy: 3.645 local terms energy: -125.009345 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -177.610339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.610339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.610339 (E_RNA) where: Base-Base interactions energy: -63.406 where: short stacking energy: -58.570 Base-Backbone interact. energy: 0.596 local terms energy: -114.801058 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -162.458888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.458888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.458888 (E_RNA) where: Base-Base interactions energy: -57.537 where: short stacking energy: -47.974 Base-Backbone interact. energy: -1.124 local terms energy: -103.797180 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -13.802 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -555.869309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.869309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869309 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.248 local terms energy: -182.138479 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -47.791 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -550.106709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.106709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.106709 (E_RNA) where: Base-Base interactions energy: -378.407 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.468 local terms energy: -171.231930 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -515.450759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.450759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.450759 (E_RNA) where: Base-Base interactions energy: -341.866 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.763 local terms energy: -172.822156 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -474.357479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.357479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.357479 (E_RNA) where: Base-Base interactions energy: -316.211 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.468 local terms energy: -157.678391 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -446.308364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.308364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.308364 (E_RNA) where: Base-Base interactions energy: -295.133 where: short stacking energy: -149.914 Base-Backbone interact. energy: -2.343 local terms energy: -148.832004 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -430.205231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.205231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.205231 (E_RNA) where: Base-Base interactions energy: -285.007 where: short stacking energy: -128.783 Base-Backbone interact. energy: 5.235 local terms energy: -150.433975 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -33.802 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -389.700016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.700016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.700016 (E_RNA) where: Base-Base interactions energy: -242.260 where: short stacking energy: -131.293 Base-Backbone interact. energy: 0.492 local terms energy: -147.932567 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -256.545388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.545388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.545388 (E_RNA) where: Base-Base interactions energy: -148.899 where: short stacking energy: -86.523 Base-Backbone interact. energy: -0.343 local terms energy: -107.303463 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -173.394759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.394759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.394759 (E_RNA) where: Base-Base interactions energy: -67.080 where: short stacking energy: -55.370 Base-Backbone interact. energy: -0.758 local terms energy: -105.557335 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -185.943896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.943896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.943896 (E_RNA) where: Base-Base interactions energy: -79.991 where: short stacking energy: -71.836 Base-Backbone interact. energy: -0.083 local terms energy: -105.869705 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -568.561872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.561872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561872 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.282 local terms energy: -192.652228 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -535.531728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.531728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.531728 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -175.585 Base-Backbone interact. energy: -0.500 local terms energy: -167.787549 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -510.212827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.212827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.212827 (E_RNA) where: Base-Base interactions energy: -335.558 where: short stacking energy: -158.188 Base-Backbone interact. energy: 1.742 local terms energy: -176.396457 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -46.446 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -493.471629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.471629 (E_RNA) where: Base-Base interactions energy: -319.651 where: short stacking energy: -164.944 Base-Backbone interact. energy: 3.311 local terms energy: -177.131629 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -475.055831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.055831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.055831 (E_RNA) where: Base-Base interactions energy: -333.723 where: short stacking energy: -140.883 Base-Backbone interact. energy: 2.791 local terms energy: -144.123476 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -439.720919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.720919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.720919 (E_RNA) where: Base-Base interactions energy: -296.334 where: short stacking energy: -129.609 Base-Backbone interact. energy: -0.521 local terms energy: -142.866135 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -30.986 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -370.362698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.362698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.362698 (E_RNA) where: Base-Base interactions energy: -216.228 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.485 local terms energy: -153.650154 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -26.232 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -277.925851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.925851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.925851 (E_RNA) where: Base-Base interactions energy: -154.787 where: short stacking energy: -77.720 Base-Backbone interact. energy: -0.420 local terms energy: -122.718372 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -162.294586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.294586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.294586 (E_RNA) where: Base-Base interactions energy: -60.915 where: short stacking energy: -51.177 Base-Backbone interact. energy: -0.261 local terms energy: -101.118687 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -14.686 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -163.300463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.300463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.300463 (E_RNA) where: Base-Base interactions energy: -60.536 where: short stacking energy: -47.899 Base-Backbone interact. energy: -0.957 local terms energy: -101.807642 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: 3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -573.764900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.764900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764900 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -185.023 Base-Backbone interact. energy: -0.665 local terms energy: -188.830555 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -557.371227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.371227 (E_RNA) where: Base-Base interactions energy: -371.157 where: short stacking energy: -185.913 Base-Backbone interact. energy: -0.595 local terms energy: -185.619627 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -513.070597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.070597 (E_RNA) where: Base-Base interactions energy: -340.192 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.274 local terms energy: -172.604391 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -482.968357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.968357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.968357 (E_RNA) where: Base-Base interactions energy: -315.714 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.484 local terms energy: -166.771043 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -455.344775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.344775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.344775 (E_RNA) where: Base-Base interactions energy: -300.247 where: short stacking energy: -142.504 Base-Backbone interact. energy: -1.522 local terms energy: -153.575806 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -453.285839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.285839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.285839 (E_RNA) where: Base-Base interactions energy: -313.823 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.804 local terms energy: -138.658922 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.746 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -369.726391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.726391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.726391 (E_RNA) where: Base-Base interactions energy: -223.805 where: short stacking energy: -110.299 Base-Backbone interact. energy: 1.872 local terms energy: -147.792676 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -281.315706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.315706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.315706 (E_RNA) where: Base-Base interactions energy: -154.609 where: short stacking energy: -86.768 Base-Backbone interact. energy: 1.410 local terms energy: -128.117473 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -25.191 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -198.457607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.457607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.457607 (E_RNA) where: Base-Base interactions energy: -92.405 where: short stacking energy: -59.741 Base-Backbone interact. energy: 1.935 local terms energy: -107.987171 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -176.439611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.439611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.439611 (E_RNA) where: Base-Base interactions energy: -71.359 where: short stacking energy: -67.074 Base-Backbone interact. energy: 0.191 local terms energy: -105.271904 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -20.372 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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -559.772139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772139 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -177.171 Base-Backbone interact. energy: -0.276 local terms energy: -185.197394 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.697 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -559.573642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573642 (E_RNA) where: Base-Base interactions energy: -375.932 where: short stacking energy: -186.611 Base-Backbone interact. energy: -0.195 local terms energy: -183.446201 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -511.804231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.804231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.804231 (E_RNA) where: Base-Base interactions energy: -325.230 where: short stacking energy: -152.576 Base-Backbone interact. energy: -1.431 local terms energy: -185.143032 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -475.891760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.891760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.891760 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.717 local terms energy: -161.071510 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -39.240 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -458.884537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.884537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.884537 (E_RNA) where: Base-Base interactions energy: -289.606 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.373 local terms energy: -168.905352 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -39.632 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -449.494745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.494745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.494745 (E_RNA) where: Base-Base interactions energy: -303.943 where: short stacking energy: -121.622 Base-Backbone interact. energy: 0.960 local terms energy: -146.511518 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -370.772247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.772247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.772247 (E_RNA) where: Base-Base interactions energy: -240.362 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.504 local terms energy: -129.906462 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -21.117 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -267.455841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.455841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.455841 (E_RNA) where: Base-Base interactions energy: -131.314 where: short stacking energy: -75.328 Base-Backbone interact. energy: -0.596 local terms energy: -135.545472 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -215.044854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.044854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.044854 (E_RNA) where: Base-Base interactions energy: -112.270 where: short stacking energy: -56.402 Base-Backbone interact. energy: -0.666 local terms energy: -102.108803 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: 5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -162.144778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.144778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.144778 (E_RNA) where: Base-Base interactions energy: -69.586 where: short stacking energy: -63.411 Base-Backbone interact. energy: -1.419 local terms energy: -91.140041 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -13.667 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -566.093149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.093149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.093149 (E_RNA) where: Base-Base interactions energy: -373.106 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.130 local terms energy: -192.858026 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -556.150826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.150826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150826 (E_RNA) where: Base-Base interactions energy: -369.087 where: short stacking energy: -171.995 Base-Backbone interact. energy: -1.522 local terms energy: -185.541825 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -495.450954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.450954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450954 (E_RNA) where: Base-Base interactions energy: -329.654 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.408 local terms energy: -165.389105 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -36.381 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -494.390298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.390298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.390298 (E_RNA) where: Base-Base interactions energy: -325.868 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.166 local terms energy: -168.356064 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -460.871186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.871186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.871186 (E_RNA) where: Base-Base interactions energy: -312.930 where: short stacking energy: -126.722 Base-Backbone interact. energy: -0.785 local terms energy: -147.155930 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -464.435668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.435668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.435668 (E_RNA) where: Base-Base interactions energy: -305.903 where: short stacking energy: -159.325 Base-Backbone interact. energy: -1.859 local terms energy: -156.673845 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -293.932094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.932094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.932094 (E_RNA) where: Base-Base interactions energy: -141.033 where: short stacking energy: -97.601 Base-Backbone interact. energy: -0.366 local terms energy: -152.532638 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -354.448691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.448691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.448691 (E_RNA) where: Base-Base interactions energy: -225.092 where: short stacking energy: -109.695 Base-Backbone interact. energy: 1.642 local terms energy: -130.998359 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -177.714658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.714658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.714658 (E_RNA) where: Base-Base interactions energy: -74.814 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.143 local terms energy: -102.757587 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -206.020577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.020577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.020577 (E_RNA) where: Base-Base interactions energy: -92.825 where: short stacking energy: -71.738 Base-Backbone interact. energy: -0.518 local terms energy: -112.677947 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -563.135429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.135429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.135429 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -177.977 Base-Backbone interact. energy: 0.047 local terms energy: -186.550790 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -538.250600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.250600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.250600 (E_RNA) where: Base-Base interactions energy: -354.971 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.423 local terms energy: -182.856359 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -50.217 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -481.114629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.114629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.114629 (E_RNA) where: Base-Base interactions energy: -310.390 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.126 local terms energy: -170.597883 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -31.562 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -492.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.284405 (E_RNA) where: Base-Base interactions energy: -315.296 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.015 local terms energy: -176.973804 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -42.703 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -473.171014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.171014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.171014 (E_RNA) where: Base-Base interactions energy: -315.365 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.462 local terms energy: -157.344268 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -34.323 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -470.602851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.602851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602851 (E_RNA) where: Base-Base interactions energy: -306.721 where: short stacking energy: -156.447 Base-Backbone interact. energy: 0.382 local terms energy: -164.263363 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -290.122426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.122426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.122426 (E_RNA) where: Base-Base interactions energy: -173.222 where: short stacking energy: -80.882 Base-Backbone interact. energy: -1.062 local terms energy: -115.838787 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -324.000026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.000026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.000026 (E_RNA) where: Base-Base interactions energy: -200.229 where: short stacking energy: -89.076 Base-Backbone interact. energy: -0.314 local terms energy: -123.456361 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -177.979220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.979220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.979220 (E_RNA) where: Base-Base interactions energy: -63.442 where: short stacking energy: -46.586 Base-Backbone interact. energy: -1.179 local terms energy: -113.358080 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -171.421926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.421926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.421926 (E_RNA) where: Base-Base interactions energy: -83.311 where: short stacking energy: -52.328 Base-Backbone interact. energy: 8.224 local terms energy: -96.334043 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: 4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -555.045513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.045513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045513 (E_RNA) where: Base-Base interactions energy: -354.882 where: short stacking energy: -180.713 Base-Backbone interact. energy: -0.789 local terms energy: -199.374514 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -549.986019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986019 (E_RNA) where: Base-Base interactions energy: -371.739 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.146 local terms energy: -178.100955 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -484.993098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.993098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.993098 (E_RNA) where: Base-Base interactions energy: -314.681 where: short stacking energy: -147.194 Base-Backbone interact. energy: -1.407 local terms energy: -168.904476 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -485.949539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.949539 (E_RNA) where: Base-Base interactions energy: -318.333 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.266 local terms energy: -167.350356 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -463.171903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.171903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.171903 (E_RNA) where: Base-Base interactions energy: -316.187 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.409 local terms energy: -146.576381 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -475.618568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.618568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.618568 (E_RNA) where: Base-Base interactions energy: -312.895 where: short stacking energy: -136.648 Base-Backbone interact. energy: -1.690 local terms energy: -161.033613 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -281.133068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.133068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.133068 (E_RNA) where: Base-Base interactions energy: -154.954 where: short stacking energy: -84.149 Base-Backbone interact. energy: 0.054 local terms energy: -126.233467 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -19.418 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -330.925181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.925181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.925181 (E_RNA) where: Base-Base interactions energy: -198.849 where: short stacking energy: -110.762 Base-Backbone interact. energy: -2.543 local terms energy: -129.533145 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -193.274994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.274994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.274994 (E_RNA) where: Base-Base interactions energy: -95.798 where: short stacking energy: -57.496 Base-Backbone interact. energy: 1.526 local terms energy: -99.002711 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: 9.901 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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -165.666647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.666647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.666647 (E_RNA) where: Base-Base interactions energy: -44.350 where: short stacking energy: -36.231 Base-Backbone interact. energy: -0.383 local terms energy: -120.934408 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -543.101584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.101584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101584 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.106 local terms energy: -187.207035 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -574.174446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.174446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174446 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -177.676 Base-Backbone interact. energy: -0.330 local terms energy: -188.274679 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -46.963 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -505.053065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.053065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.053065 (E_RNA) where: Base-Base interactions energy: -335.090 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.291 local terms energy: -169.672478 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -481.686785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.686785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.686785 (E_RNA) where: Base-Base interactions energy: -325.602 where: short stacking energy: -150.530 Base-Backbone interact. energy: -2.144 local terms energy: -153.940981 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -468.910826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.910826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.910826 (E_RNA) where: Base-Base interactions energy: -302.973 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.838 local terms energy: -165.099098 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -19.044 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -428.030889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.030889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.030889 (E_RNA) where: Base-Base interactions energy: -285.837 where: short stacking energy: -122.449 Base-Backbone interact. energy: -1.053 local terms energy: -141.140869 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.454 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: 147 Temperature: 1.200000 Total energy: -271.827553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.827553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.827553 (E_RNA) where: Base-Base interactions energy: -145.718 where: short stacking energy: -72.464 Base-Backbone interact. energy: -0.375 local terms energy: -125.734367 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -11.360 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -334.955630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.955630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.955630 (E_RNA) where: Base-Base interactions energy: -210.539 where: short stacking energy: -103.451 Base-Backbone interact. energy: -1.296 local terms energy: -123.120457 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -228.359316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.359316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.359316 (E_RNA) where: Base-Base interactions energy: -104.944 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.633 local terms energy: -122.782793 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -166.979458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.979458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.979458 (E_RNA) where: Base-Base interactions energy: -60.794 where: short stacking energy: -48.545 Base-Backbone interact. energy: -1.104 local terms energy: -105.080590 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -566.346257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.346257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.346257 (E_RNA) where: Base-Base interactions energy: -381.641 where: short stacking energy: -167.619 Base-Backbone interact. energy: -1.169 local terms energy: -183.535841 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -523.730634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.730634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.730634 (E_RNA) where: Base-Base interactions energy: -339.815 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.249 local terms energy: -183.666110 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -510.932395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.932395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.932395 (E_RNA) where: Base-Base interactions energy: -342.887 where: short stacking energy: -158.540 Base-Backbone interact. energy: 2.737 local terms energy: -170.782007 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -41.233 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -486.655124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.655124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.655124 (E_RNA) where: Base-Base interactions energy: -306.638 where: short stacking energy: -142.733 Base-Backbone interact. energy: -1.153 local terms energy: -178.864269 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -33.136 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -463.717253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.717253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.717253 (E_RNA) where: Base-Base interactions energy: -330.413 where: short stacking energy: -120.485 Base-Backbone interact. energy: -0.426 local terms energy: -132.878138 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -439.858676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.858676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.858676 (E_RNA) where: Base-Base interactions energy: -291.725 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.879 local terms energy: -147.255097 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -369.733619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.733619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.733619 (E_RNA) where: Base-Base interactions energy: -233.332 where: short stacking energy: -110.080 Base-Backbone interact. energy: -1.167 local terms energy: -135.234461 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -269.534048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.534048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.534048 (E_RNA) where: Base-Base interactions energy: -152.982 where: short stacking energy: -86.449 Base-Backbone interact. energy: 2.740 local terms energy: -119.292497 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -178.787603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.787603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.787603 (E_RNA) where: Base-Base interactions energy: -77.692 where: short stacking energy: -55.531 Base-Backbone interact. energy: 3.260 local terms energy: -104.355728 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: 4.077 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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -179.645427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.645427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.645427 (E_RNA) where: Base-Base interactions energy: -60.731 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.811 local terms energy: -118.103301 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -8.695 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -561.667531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667531 (E_RNA) where: Base-Base interactions energy: -385.193 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.227 local terms energy: -176.247525 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -38.301 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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -523.662886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.662886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.662886 (E_RNA) where: Base-Base interactions energy: -337.850 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.965 local terms energy: -184.848126 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -510.295275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.295275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.295275 (E_RNA) where: Base-Base interactions energy: -347.023 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.646 local terms energy: -162.626240 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -43.747 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -481.206600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.206600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.206600 (E_RNA) where: Base-Base interactions energy: -332.885 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.071 local terms energy: -148.250548 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -28.854 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -465.054456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.054456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054456 (E_RNA) where: Base-Base interactions energy: -297.292 where: short stacking energy: -140.612 Base-Backbone interact. energy: 0.171 local terms energy: -167.933099 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -456.170673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.170673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.170673 (E_RNA) where: Base-Base interactions energy: -301.601 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.691 local terms energy: -153.879051 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -340.168897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.168897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.168897 (E_RNA) where: Base-Base interactions energy: -224.908 where: short stacking energy: -102.736 Base-Backbone interact. energy: 0.777 local terms energy: -116.037756 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -205.335283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.335283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.335283 (E_RNA) where: Base-Base interactions energy: -83.929 where: short stacking energy: -71.979 Base-Backbone interact. energy: -1.005 local terms energy: -120.401837 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -13.250 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: 149 Temperature: 1.300000 Total energy: -167.280329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.280329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.280329 (E_RNA) where: Base-Base interactions energy: -51.061 where: short stacking energy: -49.088 Base-Backbone interact. energy: 0.601 local terms energy: -116.820605 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -160.849904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.849904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.849904 (E_RNA) where: Base-Base interactions energy: -49.533 where: short stacking energy: -44.475 Base-Backbone interact. energy: -1.029 local terms energy: -110.287970 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: 4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -560.466904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466904 (E_RNA) where: Base-Base interactions energy: -377.881 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.486 local terms energy: -182.100351 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -543.336497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.336497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.336497 (E_RNA) where: Base-Base interactions energy: -349.981 where: short stacking energy: -185.837 Base-Backbone interact. energy: -0.388 local terms energy: -192.967721 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -508.796736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.796736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.796736 (E_RNA) where: Base-Base interactions energy: -350.080 where: short stacking energy: -151.633 Base-Backbone interact. energy: 2.915 local terms energy: -161.631814 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -473.247628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.247628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.247628 (E_RNA) where: Base-Base interactions energy: -305.470 where: short stacking energy: -126.672 Base-Backbone interact. energy: 1.380 local terms energy: -169.157527 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -478.158795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.158795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.158795 (E_RNA) where: Base-Base interactions energy: -308.012 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.836 local terms energy: -169.311153 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -28.004 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -467.652662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.652662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.652662 (E_RNA) where: Base-Base interactions energy: -285.136 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.500 local terms energy: -182.016207 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -209.143820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.143820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.143820 (E_RNA) where: Base-Base interactions energy: -98.233 where: short stacking energy: -66.465 Base-Backbone interact. energy: -1.929 local terms energy: -108.980998 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -310.276786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.276786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.276786 (E_RNA) where: Base-Base interactions energy: -179.954 where: short stacking energy: -75.233 Base-Backbone interact. energy: 1.336 local terms energy: -131.659450 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -180.240671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.240671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.240671 (E_RNA) where: Base-Base interactions energy: -65.259 where: short stacking energy: -58.792 Base-Backbone interact. energy: -0.279 local terms energy: -114.702412 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -22.494 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -164.776219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.776219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.776219 (E_RNA) where: Base-Base interactions energy: -62.895 where: short stacking energy: -53.579 Base-Backbone interact. energy: -0.422 local terms energy: -101.459049 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -21.017 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: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -558.125418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.125418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125418 (E_RNA) where: Base-Base interactions energy: -366.432 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.303 local terms energy: -191.390390 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -504.503246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.503246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.503246 (E_RNA) where: Base-Base interactions energy: -343.707 where: short stacking energy: -137.787 Base-Backbone interact. energy: -1.606 local terms energy: -159.190600 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -528.785731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.785731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785731 (E_RNA) where: Base-Base interactions energy: -333.300 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.412 local terms energy: -195.073484 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -504.305322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.305322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.305322 (E_RNA) where: Base-Base interactions energy: -342.137 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.254 local terms energy: -161.913887 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -445.236651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.236651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.236651 (E_RNA) where: Base-Base interactions energy: -294.409 where: short stacking energy: -128.561 Base-Backbone interact. energy: 3.548 local terms energy: -154.375423 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -31.048 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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -454.570417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.570417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.570417 (E_RNA) where: Base-Base interactions energy: -297.485 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.473 local terms energy: -156.611957 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -211.222837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.222837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.222837 (E_RNA) where: Base-Base interactions energy: -88.860 where: short stacking energy: -70.302 Base-Backbone interact. energy: 1.098 local terms energy: -123.460415 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -264.910973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.910973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.910973 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -80.057 Base-Backbone interact. energy: 0.056 local terms energy: -109.832280 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -182.364208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.364208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.364208 (E_RNA) where: Base-Base interactions energy: -79.895 where: short stacking energy: -58.337 Base-Backbone interact. energy: -0.102 local terms energy: -102.367157 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: 2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -172.797538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.797538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.797538 (E_RNA) where: Base-Base interactions energy: -59.834 where: short stacking energy: -43.481 Base-Backbone interact. energy: -0.339 local terms energy: -112.624706 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -12.862 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: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -563.372999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.372999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372999 (E_RNA) where: Base-Base interactions energy: -393.161 where: short stacking energy: -176.677 Base-Backbone interact. energy: -1.210 local terms energy: -169.001266 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -530.677863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.677863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677863 (E_RNA) where: Base-Base interactions energy: -353.461 where: short stacking energy: -151.092 Base-Backbone interact. energy: -1.204 local terms energy: -176.012969 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -542.049729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.049729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.049729 (E_RNA) where: Base-Base interactions energy: -356.510 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.066 local terms energy: -185.473222 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -48.245 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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -498.189829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.189829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.189829 (E_RNA) where: Base-Base interactions energy: -314.381 where: short stacking energy: -150.425 Base-Backbone interact. energy: -1.099 local terms energy: -182.709133 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -480.181005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.181005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.181005 (E_RNA) where: Base-Base interactions energy: -318.869 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.538 local terms energy: -160.773711 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -450.467314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.467314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.467314 (E_RNA) where: Base-Base interactions energy: -282.631 where: short stacking energy: -149.474 Base-Backbone interact. energy: 1.882 local terms energy: -169.718195 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -281.026809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.026809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.026809 (E_RNA) where: Base-Base interactions energy: -156.694 where: short stacking energy: -97.733 Base-Backbone interact. energy: -2.075 local terms energy: -122.257504 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -10.377 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: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -184.208158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.208158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.208158 (E_RNA) where: Base-Base interactions energy: -64.896 where: short stacking energy: -51.653 Base-Backbone interact. energy: -3.326 local terms energy: -115.986093 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -225.722388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.722388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.722388 (E_RNA) where: Base-Base interactions energy: -120.526 where: short stacking energy: -69.832 Base-Backbone interact. energy: 0.521 local terms energy: -105.717832 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -10.971 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -159.878503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.878503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.878503 (E_RNA) where: Base-Base interactions energy: -61.573 where: short stacking energy: -50.859 Base-Backbone interact. energy: 2.546 local terms energy: -100.850671 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -578.433596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433596 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -163.362 Base-Backbone interact. energy: -1.897 local terms energy: -179.765763 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.697 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -537.862303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.862303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.862303 (E_RNA) where: Base-Base interactions energy: -364.208 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.470 local terms energy: -173.184360 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -33.659 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -523.480850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480850 (E_RNA) where: Base-Base interactions energy: -347.098 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.855 local terms energy: -175.527850 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -493.736557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.736557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.736557 (E_RNA) where: Base-Base interactions energy: -326.035 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.785 local terms energy: -166.916185 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -456.318578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.318578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.318578 (E_RNA) where: Base-Base interactions energy: -292.628 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.386 local terms energy: -163.304376 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -445.074983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.074983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.074983 (E_RNA) where: Base-Base interactions energy: -282.475 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.467 local terms energy: -162.133014 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -273.879357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.879357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.879357 (E_RNA) where: Base-Base interactions energy: -145.067 where: short stacking energy: -83.757 Base-Backbone interact. energy: 0.962 local terms energy: -129.774682 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -202.869203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.869203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.869203 (E_RNA) where: Base-Base interactions energy: -77.550 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.877 local terms energy: -124.443147 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -167.373736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.373736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.373736 (E_RNA) where: Base-Base interactions energy: -57.642 where: short stacking energy: -49.566 Base-Backbone interact. energy: -0.963 local terms energy: -108.768750 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.169 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -173.352316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.352316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.352316 (E_RNA) where: Base-Base interactions energy: -70.866 where: short stacking energy: -66.341 Base-Backbone interact. energy: -0.446 local terms energy: -102.040219 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -594.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.610978 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.224 local terms energy: -189.460383 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -47.580 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: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -540.009889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.009889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.009889 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -168.837 Base-Backbone interact. energy: -1.193 local terms energy: -182.401504 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -47.919 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: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -516.637849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.637849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.637849 (E_RNA) where: Base-Base interactions energy: -349.176 where: short stacking energy: -152.109 Base-Backbone interact. energy: -1.035 local terms energy: -166.426985 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -505.916979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.916979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.916979 (E_RNA) where: Base-Base interactions energy: -348.794 where: short stacking energy: -156.062 Base-Backbone interact. energy: -1.546 local terms energy: -155.576617 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -431.803122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.803122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.803122 (E_RNA) where: Base-Base interactions energy: -277.341 where: short stacking energy: -128.221 Base-Backbone interact. energy: -0.497 local terms energy: -153.965118 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -440.554184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.554184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.554184 (E_RNA) where: Base-Base interactions energy: -282.308 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.158 local terms energy: -158.087994 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -306.004078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.004078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.004078 (E_RNA) where: Base-Base interactions energy: -172.868 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.229 local terms energy: -132.907419 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -15.228 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: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -197.188390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.188390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.188390 (E_RNA) where: Base-Base interactions energy: -75.338 where: short stacking energy: -66.835 Base-Backbone interact. energy: -1.019 local terms energy: -120.831026 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -183.516691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.516691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.516691 (E_RNA) where: Base-Base interactions energy: -90.485 where: short stacking energy: -61.441 Base-Backbone interact. energy: -1.119 local terms energy: -91.913013 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -168.727648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.727648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.727648 (E_RNA) where: Base-Base interactions energy: -56.841 where: short stacking energy: -48.246 Base-Backbone interact. energy: -0.969 local terms energy: -110.918350 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -603.037189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.037189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.037189 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -180.781 Base-Backbone interact. energy: -0.936 local terms energy: -187.608944 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -540.443417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443417 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -154.422 Base-Backbone interact. energy: 0.879 local terms energy: -176.857251 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -520.890209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.890209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.890209 (E_RNA) where: Base-Base interactions energy: -352.561 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.530 local terms energy: -167.799573 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -489.854545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.854545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854545 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -138.665 Base-Backbone interact. energy: -1.405 local terms energy: -163.465073 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -422.213064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.213064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.213064 (E_RNA) where: Base-Base interactions energy: -262.677 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.861 local terms energy: -158.675500 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -455.190450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.190450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.190450 (E_RNA) where: Base-Base interactions energy: -297.942 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.951 local terms energy: -156.298178 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -20.928 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -270.119009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.119009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.119009 (E_RNA) where: Base-Base interactions energy: -149.362 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.162 local terms energy: -120.595081 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -200.002433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.002433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.002433 (E_RNA) where: Base-Base interactions energy: -94.985 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.062 local terms energy: -104.955815 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: 3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -178.498529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.498529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.498529 (E_RNA) where: Base-Base interactions energy: -76.686 where: short stacking energy: -70.203 Base-Backbone interact. energy: -0.864 local terms energy: -100.948719 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -14.063 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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -171.457914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.457914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.457914 (E_RNA) where: Base-Base interactions energy: -65.133 where: short stacking energy: -44.727 Base-Backbone interact. energy: -0.807 local terms energy: -105.517230 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -598.782005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782005 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -189.874 Base-Backbone interact. energy: -0.956 local terms energy: -183.952143 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -563.574434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.574434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.574434 (E_RNA) where: Base-Base interactions energy: -383.993 where: short stacking energy: -176.228 Base-Backbone interact. energy: -0.359 local terms energy: -179.222125 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -491.809864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.809864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.809864 (E_RNA) where: Base-Base interactions energy: -323.310 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.605 local terms energy: -167.894557 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -526.581479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.581479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581479 (E_RNA) where: Base-Base interactions energy: -359.725 where: short stacking energy: -132.528 Base-Backbone interact. energy: -1.579 local terms energy: -165.276825 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -22.149 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -468.476950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.476950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.476950 (E_RNA) where: Base-Base interactions energy: -308.658 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.197 local terms energy: -159.622746 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -428.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.312356 (E_RNA) where: Base-Base interactions energy: -268.313 where: short stacking energy: -136.735 Base-Backbone interact. energy: -1.208 local terms energy: -158.791523 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -295.974666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.974666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.974666 (E_RNA) where: Base-Base interactions energy: -151.147 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.667 local terms energy: -144.160336 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -176.029265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.029265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.029265 (E_RNA) where: Base-Base interactions energy: -61.050 where: short stacking energy: -50.453 Base-Backbone interact. energy: -0.528 local terms energy: -114.451885 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -26.958 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -222.946563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.946563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.946563 (E_RNA) where: Base-Base interactions energy: -109.124 where: short stacking energy: -58.581 Base-Backbone interact. energy: -0.414 local terms energy: -113.408547 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -10.976 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -159.505440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.505440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.505440 (E_RNA) where: Base-Base interactions energy: -51.615 where: short stacking energy: -44.715 Base-Backbone interact. energy: 0.674 local terms energy: -108.564535 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: 3.753 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: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -604.927614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927614 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -189.126 Base-Backbone interact. energy: -0.078 local terms energy: -196.439522 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -51.912 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: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -539.943280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.943280 (E_RNA) where: Base-Base interactions energy: -351.925 where: short stacking energy: -165.915 Base-Backbone interact. energy: -1.218 local terms energy: -186.800254 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -44.747 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -487.475756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.475756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.475756 (E_RNA) where: Base-Base interactions energy: -315.793 where: short stacking energy: -136.103 Base-Backbone interact. energy: -1.876 local terms energy: -169.806464 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -526.583900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.583900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.583900 (E_RNA) where: Base-Base interactions energy: -369.596 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.249 local terms energy: -156.739188 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -32.550 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -465.201701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.201701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.201701 (E_RNA) where: Base-Base interactions energy: -314.969 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.567 local terms energy: -149.666543 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -428.403811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.403811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.403811 (E_RNA) where: Base-Base interactions energy: -265.982 where: short stacking energy: -129.179 Base-Backbone interact. energy: -0.506 local terms energy: -161.915854 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -286.890416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.890416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.890416 (E_RNA) where: Base-Base interactions energy: -167.721 where: short stacking energy: -96.374 Base-Backbone interact. energy: -0.794 local terms energy: -118.376093 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -243.018952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.018952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.018952 (E_RNA) where: Base-Base interactions energy: -119.420 where: short stacking energy: -78.068 Base-Backbone interact. energy: -0.588 local terms energy: -123.011088 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -164.468686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.468686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.468686 (E_RNA) where: Base-Base interactions energy: -60.589 where: short stacking energy: -48.244 Base-Backbone interact. energy: 1.253 local terms energy: -105.132754 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: 3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -171.585544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.585544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.585544 (E_RNA) where: Base-Base interactions energy: -68.929 where: short stacking energy: -67.929 Base-Backbone interact. energy: -0.316 local terms energy: -102.341220 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: 0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -609.041510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041510 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -187.246 Base-Backbone interact. energy: -0.012 local terms energy: -198.424310 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -53.361 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -544.298561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298561 (E_RNA) where: Base-Base interactions energy: -345.848 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.179 local terms energy: -198.271924 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -533.233679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.233679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.233679 (E_RNA) where: Base-Base interactions energy: -371.302 where: short stacking energy: -130.655 Base-Backbone interact. energy: -0.527 local terms energy: -161.405287 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -458.709842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.709842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.709842 (E_RNA) where: Base-Base interactions energy: -313.405 where: short stacking energy: -151.019 Base-Backbone interact. energy: -1.583 local terms energy: -143.721802 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -447.490860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.490860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.490860 (E_RNA) where: Base-Base interactions energy: -280.714 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.987 local terms energy: -165.790221 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -475.563150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.563150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.563150 (E_RNA) where: Base-Base interactions energy: -295.909 where: short stacking energy: -129.714 Base-Backbone interact. energy: -1.605 local terms energy: -178.049272 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -314.413919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.413919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.413919 (E_RNA) where: Base-Base interactions energy: -174.684 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.232 local terms energy: -139.498176 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -187.608094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.608094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.608094 (E_RNA) where: Base-Base interactions energy: -67.518 where: short stacking energy: -62.282 Base-Backbone interact. energy: -0.731 local terms energy: -119.359056 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -3.827 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -185.477862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.477862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.477862 (E_RNA) where: Base-Base interactions energy: -71.725 where: short stacking energy: -64.055 Base-Backbone interact. energy: 1.272 local terms energy: -115.025412 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.589 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -170.718693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.718693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.718693 (E_RNA) where: Base-Base interactions energy: -55.508 where: short stacking energy: -48.727 Base-Backbone interact. energy: 0.384 local terms energy: -115.594788 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -11.286 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: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -604.729643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.729643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729643 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -187.501 Base-Backbone interact. energy: -0.846 local terms energy: -201.490876 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -527.318709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.318709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.318709 (E_RNA) where: Base-Base interactions energy: -361.977 where: short stacking energy: -133.840 Base-Backbone interact. energy: -1.011 local terms energy: -164.330740 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -33.319 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -545.399085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.399085 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -163.794 Base-Backbone interact. energy: 0.708 local terms energy: -170.430249 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -487.987582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.987582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.987582 (E_RNA) where: Base-Base interactions energy: -318.726 where: short stacking energy: -155.519 Base-Backbone interact. energy: 3.087 local terms energy: -172.348095 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -448.636503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.636503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.636503 (E_RNA) where: Base-Base interactions energy: -289.726 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.189 local terms energy: -158.721523 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -467.758226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.758226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.758226 (E_RNA) where: Base-Base interactions energy: -288.233 where: short stacking energy: -144.364 Base-Backbone interact. energy: 0.098 local terms energy: -179.622834 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -285.690504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.690504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.690504 (E_RNA) where: Base-Base interactions energy: -156.902 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.570 local terms energy: -128.218392 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -173.588062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.588062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.588062 (E_RNA) where: Base-Base interactions energy: -63.288 where: short stacking energy: -47.459 Base-Backbone interact. energy: -0.891 local terms energy: -109.408684 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: 5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -177.835016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.835016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.835016 (E_RNA) where: Base-Base interactions energy: -64.075 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.477 local terms energy: -113.282431 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -159.130495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.130495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.130495 (E_RNA) where: Base-Base interactions energy: -55.820 where: short stacking energy: -45.467 Base-Backbone interact. energy: -2.975 local terms energy: -100.334875 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.926 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -599.103430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103430 (E_RNA) where: Base-Base interactions energy: -416.123 where: short stacking energy: -184.766 Base-Backbone interact. energy: -0.619 local terms energy: -182.361477 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.756 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: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -554.627980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627980 (E_RNA) where: Base-Base interactions energy: -390.225 where: short stacking energy: -143.025 Base-Backbone interact. energy: -1.483 local terms energy: -162.919270 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -31.768 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -491.772030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.772030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.772030 (E_RNA) where: Base-Base interactions energy: -325.661 where: short stacking energy: -157.060 Base-Backbone interact. energy: -1.918 local terms energy: -164.193442 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -495.196873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.196873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.196873 (E_RNA) where: Base-Base interactions energy: -342.796 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.088 local terms energy: -152.312791 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -455.709670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.709670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.709670 (E_RNA) where: Base-Base interactions energy: -295.720 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.730 local terms energy: -159.260119 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -429.030805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.030805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.030805 (E_RNA) where: Base-Base interactions energy: -269.257 where: short stacking energy: -127.925 Base-Backbone interact. energy: -1.147 local terms energy: -158.626540 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -23.484 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -288.458133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.458133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.458133 (E_RNA) where: Base-Base interactions energy: -150.773 where: short stacking energy: -79.360 Base-Backbone interact. energy: -0.607 local terms energy: -137.078703 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -18.867 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -181.305040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.305040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.305040 (E_RNA) where: Base-Base interactions energy: -58.790 where: short stacking energy: -54.079 Base-Backbone interact. energy: -0.531 local terms energy: -121.984284 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -184.429273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.429273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.429273 (E_RNA) where: Base-Base interactions energy: -66.742 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.781 local terms energy: -116.906548 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -12.357 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: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -164.594625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.594625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.594625 (E_RNA) where: Base-Base interactions energy: -62.215 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.358 local terms energy: -102.022050 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: 3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -602.616582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.616582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.616582 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.061 local terms energy: -194.223344 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -532.474012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474012 (E_RNA) where: Base-Base interactions energy: -369.323 where: short stacking energy: -140.285 Base-Backbone interact. energy: -2.573 local terms energy: -160.578029 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -33.765 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -483.689135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.689135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.689135 (E_RNA) where: Base-Base interactions energy: -320.462 where: short stacking energy: -153.032 Base-Backbone interact. energy: -1.084 local terms energy: -162.143977 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -16.209 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -500.741382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.741382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.741382 (E_RNA) where: Base-Base interactions energy: -324.373 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.599 local terms energy: -175.769391 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -490.656510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.656510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.656510 (E_RNA) where: Base-Base interactions energy: -314.498 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.735 local terms energy: -175.423775 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.770 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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -425.244591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.244591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.244591 (E_RNA) where: Base-Base interactions energy: -272.869 where: short stacking energy: -126.818 Base-Backbone interact. energy: -0.493 local terms energy: -151.882234 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -35.417 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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -304.800252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.800252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.800252 (E_RNA) where: Base-Base interactions energy: -164.271 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.000 local terms energy: -140.528340 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -178.994692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.994692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.994692 (E_RNA) where: Base-Base interactions energy: -58.344 where: short stacking energy: -57.747 Base-Backbone interact. energy: -0.855 local terms energy: -119.795158 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.626 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -194.024185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.024185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.024185 (E_RNA) where: Base-Base interactions energy: -78.367 where: short stacking energy: -64.238 Base-Backbone interact. energy: -0.042 local terms energy: -115.614827 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -167.986427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.986427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.986427 (E_RNA) where: Base-Base interactions energy: -63.049 where: short stacking energy: -45.824 Base-Backbone interact. energy: 0.191 local terms energy: -105.129293 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: 2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -616.423406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.423406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.423406 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -188.793 Base-Backbone interact. energy: -0.191 local terms energy: -198.407717 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -550.850733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850733 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -145.471 Base-Backbone interact. energy: -2.792 local terms energy: -171.072702 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -505.210456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.210456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.210456 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.104 local terms energy: -168.220254 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -44.484 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: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -464.710446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.710446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.710446 (E_RNA) where: Base-Base interactions energy: -293.602 where: short stacking energy: -127.355 Base-Backbone interact. energy: 0.358 local terms energy: -171.467021 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -479.298593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.298593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.298593 (E_RNA) where: Base-Base interactions energy: -301.134 where: short stacking energy: -148.973 Base-Backbone interact. energy: -0.311 local terms energy: -177.853576 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -456.679718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.679718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.679718 (E_RNA) where: Base-Base interactions energy: -283.558 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.788 local terms energy: -172.333666 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -38.712 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -287.379576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.379576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.379576 (E_RNA) where: Base-Base interactions energy: -167.466 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.439 local terms energy: -119.474732 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -174.758868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.758868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.758868 (E_RNA) where: Base-Base interactions energy: -82.100 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.789 local terms energy: -91.869751 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: 6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -186.470251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.470251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.470251 (E_RNA) where: Base-Base interactions energy: -59.909 where: short stacking energy: -54.607 Base-Backbone interact. energy: 0.145 local terms energy: -126.706070 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.557 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -175.486286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.486286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.486286 (E_RNA) where: Base-Base interactions energy: -69.267 where: short stacking energy: -63.315 Base-Backbone interact. energy: -0.358 local terms energy: -105.860551 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -598.973579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973579 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -189.200 Base-Backbone interact. energy: 0.683 local terms energy: -187.215900 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -530.879681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.879681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.879681 (E_RNA) where: Base-Base interactions energy: -358.684 where: short stacking energy: -177.161 Base-Backbone interact. energy: -0.319 local terms energy: -171.876759 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -515.783481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.783481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783481 (E_RNA) where: Base-Base interactions energy: -367.599 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.416 local terms energy: -147.768243 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -496.965011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.965011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.965011 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.409 local terms energy: -178.445076 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -461.676331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.676331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.676331 (E_RNA) where: Base-Base interactions energy: -292.406 where: short stacking energy: -125.854 Base-Backbone interact. energy: -1.217 local terms energy: -168.053335 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -412.222841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.222841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.222841 (E_RNA) where: Base-Base interactions energy: -260.479 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.184 local terms energy: -151.560035 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -291.269202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.269202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.269202 (E_RNA) where: Base-Base interactions energy: -159.887 where: short stacking energy: -79.798 Base-Backbone interact. energy: 1.059 local terms energy: -132.441026 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -196.432710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.432710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.432710 (E_RNA) where: Base-Base interactions energy: -99.423 where: short stacking energy: -43.839 Base-Backbone interact. energy: -0.575 local terms energy: -96.434391 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: 10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -198.228707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.228707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.228707 (E_RNA) where: Base-Base interactions energy: -80.585 where: short stacking energy: -59.191 Base-Backbone interact. energy: -0.119 local terms energy: -117.523921 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -18.602 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -167.495627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.495627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.495627 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.021 local terms energy: -97.257449 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: 7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -597.322515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.322515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322515 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -186.838 Base-Backbone interact. energy: -0.675 local terms energy: -193.136978 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -549.518107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.518107 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.736 local terms energy: -186.359081 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.248 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -511.411178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.411178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.411178 (E_RNA) where: Base-Base interactions energy: -352.883 where: short stacking energy: -139.795 Base-Backbone interact. energy: -2.914 local terms energy: -155.615022 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -499.250131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.250131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.250131 (E_RNA) where: Base-Base interactions energy: -309.862 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.438 local terms energy: -188.951067 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -457.090693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.090693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.090693 (E_RNA) where: Base-Base interactions energy: -303.256 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.273 local terms energy: -153.562238 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -422.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.925171 (E_RNA) where: Base-Base interactions energy: -262.205 where: short stacking energy: -128.761 Base-Backbone interact. energy: 0.373 local terms energy: -161.093466 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -290.061741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.061741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.061741 (E_RNA) where: Base-Base interactions energy: -174.485 where: short stacking energy: -92.346 Base-Backbone interact. energy: -1.198 local terms energy: -114.378103 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -181.063131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.063131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.063131 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -54.319 Base-Backbone interact. energy: -0.352 local terms energy: -121.720539 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.329 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -213.492074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.492074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.492074 (E_RNA) where: Base-Base interactions energy: -103.507 where: short stacking energy: -77.397 Base-Backbone interact. energy: 3.517 local terms energy: -113.502236 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -149.953316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.953316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.953316 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -48.649 Base-Backbone interact. energy: -0.672 local terms energy: -98.745357 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -604.868624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868624 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -184.573 Base-Backbone interact. energy: -2.771 local terms energy: -189.711199 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -553.972677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.972677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.972677 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.308 local terms energy: -174.285572 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -487.117681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.117681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.117681 (E_RNA) where: Base-Base interactions energy: -321.953 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.567 local terms energy: -164.597471 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -34.261 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: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -482.152248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.152248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.152248 (E_RNA) where: Base-Base interactions energy: -308.994 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.262 local terms energy: -172.895959 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -453.596986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.596986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.596986 (E_RNA) where: Base-Base interactions energy: -301.118 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.002 local terms energy: -152.477388 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -412.803177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.803177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.803177 (E_RNA) where: Base-Base interactions energy: -266.002 where: short stacking energy: -121.536 Base-Backbone interact. energy: 0.612 local terms energy: -147.412725 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -289.641759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.641759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.641759 (E_RNA) where: Base-Base interactions energy: -156.191 where: short stacking energy: -86.112 Base-Backbone interact. energy: -1.395 local terms energy: -132.055787 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -188.935986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.935986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.935986 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -56.683 Base-Backbone interact. energy: 1.148 local terms energy: -121.873153 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -168.553372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.553372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.553372 (E_RNA) where: Base-Base interactions energy: -47.929 where: short stacking energy: -47.537 Base-Backbone interact. energy: -1.104 local terms energy: -119.520570 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -7.722 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -150.683664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.683664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.683664 (E_RNA) where: Base-Base interactions energy: -52.936 where: short stacking energy: -41.122 Base-Backbone interact. energy: -1.481 local terms energy: -96.266498 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: 6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -608.121561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121561 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -183.655 Base-Backbone interact. energy: -1.492 local terms energy: -190.387861 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -549.674075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.674075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674075 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.849 local terms energy: -179.102521 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.992 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -504.052392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.052392 (E_RNA) where: Base-Base interactions energy: -341.634 where: short stacking energy: -137.415 Base-Backbone interact. energy: -1.571 local terms energy: -160.848170 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -467.775627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.775627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.775627 (E_RNA) where: Base-Base interactions energy: -294.097 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.828 local terms energy: -172.850612 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -462.344412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.344412 (E_RNA) where: Base-Base interactions energy: -304.087 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.559 local terms energy: -157.698970 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -28.376 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -429.749533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.749533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.749533 (E_RNA) where: Base-Base interactions energy: -272.446 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.221 local terms energy: -157.082841 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -36.956 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -303.343816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.343816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.343816 (E_RNA) where: Base-Base interactions energy: -157.334 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.229 local terms energy: -145.780259 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -193.664048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.664048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.664048 (E_RNA) where: Base-Base interactions energy: -72.696 where: short stacking energy: -50.938 Base-Backbone interact. energy: -0.508 local terms energy: -120.459454 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -174.173598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.173598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.173598 (E_RNA) where: Base-Base interactions energy: -66.540 where: short stacking energy: -59.724 Base-Backbone interact. energy: -1.564 local terms energy: -106.069472 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -15.003 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -175.442549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.442549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.442549 (E_RNA) where: Base-Base interactions energy: -60.581 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.392 local terms energy: -114.470311 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: 4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -609.632684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.632684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632684 (E_RNA) where: Base-Base interactions energy: -414.300 where: short stacking energy: -181.078 Base-Backbone interact. energy: -0.175 local terms energy: -195.157786 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -531.943274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.943274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.943274 (E_RNA) where: Base-Base interactions energy: -347.149 where: short stacking energy: -153.315 Base-Backbone interact. energy: 0.551 local terms energy: -185.345349 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -41.659 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -494.932099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.932099 (E_RNA) where: Base-Base interactions energy: -341.741 where: short stacking energy: -141.021 Base-Backbone interact. energy: -1.411 local terms energy: -151.780054 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -500.571667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.571667 (E_RNA) where: Base-Base interactions energy: -322.457 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.993 local terms energy: -177.122426 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -44.703 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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -490.028268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.028268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.028268 (E_RNA) where: Base-Base interactions energy: -326.460 where: short stacking energy: -149.227 Base-Backbone interact. energy: -1.687 local terms energy: -161.881227 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -427.767375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.767375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.767375 (E_RNA) where: Base-Base interactions energy: -261.033 where: short stacking energy: -131.056 Base-Backbone interact. energy: -0.223 local terms energy: -166.510927 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -293.700060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.700060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.700060 (E_RNA) where: Base-Base interactions energy: -156.900 where: short stacking energy: -86.152 Base-Backbone interact. energy: -1.047 local terms energy: -135.752449 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -186.759106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.759106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.759106 (E_RNA) where: Base-Base interactions energy: -91.605 where: short stacking energy: -63.631 Base-Backbone interact. energy: -1.014 local terms energy: -94.139437 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: 0.439 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -201.118322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.118322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.118322 (E_RNA) where: Base-Base interactions energy: -86.999 where: short stacking energy: -59.900 Base-Backbone interact. energy: 0.097 local terms energy: -114.216596 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -170.704040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.704040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.704040 (E_RNA) where: Base-Base interactions energy: -53.320 where: short stacking energy: -48.281 Base-Backbone interact. energy: -0.006 local terms energy: -117.378127 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.800283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.800283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.800283 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -183.390 Base-Backbone interact. energy: -2.049 local terms energy: -192.735892 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -536.502226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502226 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.672 local terms energy: -177.999070 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -49.774 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: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -528.841709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.841709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.841709 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -165.066 Base-Backbone interact. energy: -1.374 local terms energy: -179.331687 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -475.257810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.257810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.257810 (E_RNA) where: Base-Base interactions energy: -327.566 where: short stacking energy: -128.737 Base-Backbone interact. energy: -0.644 local terms energy: -147.047014 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -481.092213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.092213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.092213 (E_RNA) where: Base-Base interactions energy: -322.603 where: short stacking energy: -143.787 Base-Backbone interact. energy: -1.388 local terms energy: -157.101882 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -410.987143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.987143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.987143 (E_RNA) where: Base-Base interactions energy: -253.768 where: short stacking energy: -116.648 Base-Backbone interact. energy: 1.240 local terms energy: -158.458227 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -263.003214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.003214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.003214 (E_RNA) where: Base-Base interactions energy: -137.901 where: short stacking energy: -95.055 Base-Backbone interact. energy: 1.690 local terms energy: -126.792650 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -203.477023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.477023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.477023 (E_RNA) where: Base-Base interactions energy: -89.278 where: short stacking energy: -66.021 Base-Backbone interact. energy: 2.172 local terms energy: -116.370710 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -170.817111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.817111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.817111 (E_RNA) where: Base-Base interactions energy: -55.291 where: short stacking energy: -54.186 Base-Backbone interact. energy: 0.234 local terms energy: -115.759751 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -156.791062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.791062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.791062 (E_RNA) where: Base-Base interactions energy: -47.298 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.505 local terms energy: -108.987948 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -593.741274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741274 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -184.475 Base-Backbone interact. energy: -0.438 local terms energy: -185.611249 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -522.300747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.300747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.300747 (E_RNA) where: Base-Base interactions energy: -340.387 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.069 local terms energy: -181.845190 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -48.225 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -534.347064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.347064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.347064 (E_RNA) where: Base-Base interactions energy: -357.468 where: short stacking energy: -156.816 Base-Backbone interact. energy: -1.045 local terms energy: -175.833619 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -495.587674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.587674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.587674 (E_RNA) where: Base-Base interactions energy: -323.653 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.602 local terms energy: -171.333423 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -458.102418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.102418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.102418 (E_RNA) where: Base-Base interactions energy: -318.067 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.604 local terms energy: -139.431192 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -426.577744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.577744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.577744 (E_RNA) where: Base-Base interactions energy: -266.661 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.610 local terms energy: -159.306783 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -280.543583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.543583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.543583 (E_RNA) where: Base-Base interactions energy: -153.457 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.443 local terms energy: -126.643789 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -204.478212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.478212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.478212 (E_RNA) where: Base-Base interactions energy: -68.034 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.186 local terms energy: -136.258315 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -191.631880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.631880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.631880 (E_RNA) where: Base-Base interactions energy: -74.955 where: short stacking energy: -56.944 Base-Backbone interact. energy: -1.824 local terms energy: -114.853116 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -2.840 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -200.067477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.067477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.067477 (E_RNA) where: Base-Base interactions energy: -96.657 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.004 local terms energy: -103.406898 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -603.179232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.179232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179232 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -179.460 Base-Backbone interact. energy: -0.364 local terms energy: -189.626830 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -47.575 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -546.527701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.527701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.527701 (E_RNA) where: Base-Base interactions energy: -349.862 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.563 local terms energy: -196.102640 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -49.887 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -524.744067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.744067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.744067 (E_RNA) where: Base-Base interactions energy: -349.030 where: short stacking energy: -154.163 Base-Backbone interact. energy: -1.663 local terms energy: -174.051340 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -44.385 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -487.945317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.945317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.945317 (E_RNA) where: Base-Base interactions energy: -336.924 where: short stacking energy: -145.481 Base-Backbone interact. energy: 1.972 local terms energy: -152.993795 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -451.110328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.110328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.110328 (E_RNA) where: Base-Base interactions energy: -298.595 where: short stacking energy: -142.768 Base-Backbone interact. energy: 1.594 local terms energy: -154.109229 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -35.011 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -437.558462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.558462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.558462 (E_RNA) where: Base-Base interactions energy: -310.332 where: short stacking energy: -132.152 Base-Backbone interact. energy: -1.826 local terms energy: -125.400173 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -28.417 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -343.404932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.404932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.404932 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.293 local terms energy: -127.909576 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -20.867 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -187.067183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.067183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.067183 (E_RNA) where: Base-Base interactions energy: -84.356 where: short stacking energy: -59.421 Base-Backbone interact. energy: 0.283 local terms energy: -102.994520 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: 3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -181.571527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.571527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.571527 (E_RNA) where: Base-Base interactions energy: -95.716 where: short stacking energy: -57.840 Base-Backbone interact. energy: -1.102 local terms energy: -84.753477 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -4.819 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -165.331512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.331512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.331512 (E_RNA) where: Base-Base interactions energy: -59.595 where: short stacking energy: -42.218 Base-Backbone interact. energy: -1.385 local terms energy: -104.350871 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: 5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -591.529020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529020 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -183.376 Base-Backbone interact. energy: 0.413 local terms energy: -181.481610 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -546.823713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.823713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823713 (E_RNA) where: Base-Base interactions energy: -362.600 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.032 local terms energy: -184.191738 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -528.558122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.558122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.558122 (E_RNA) where: Base-Base interactions energy: -346.067 where: short stacking energy: -173.073 Base-Backbone interact. energy: 0.104 local terms energy: -182.594444 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -54.430 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -489.329310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.329310 (E_RNA) where: Base-Base interactions energy: -328.190 where: short stacking energy: -147.230 Base-Backbone interact. energy: -1.020 local terms energy: -160.119514 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -442.493255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.493255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.493255 (E_RNA) where: Base-Base interactions energy: -296.268 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.494 local terms energy: -145.731521 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -31.291 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -423.112614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.112614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.112614 (E_RNA) where: Base-Base interactions energy: -278.670 where: short stacking energy: -120.635 Base-Backbone interact. energy: -1.320 local terms energy: -143.122157 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -335.167877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.167877 (E_RNA) where: Base-Base interactions energy: -195.028 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.453 local terms energy: -139.686703 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -192.411482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.411482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.411482 (E_RNA) where: Base-Base interactions energy: -60.102 where: short stacking energy: -56.896 Base-Backbone interact. energy: -0.267 local terms energy: -132.042069 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -168.462916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.462916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.462916 (E_RNA) where: Base-Base interactions energy: -62.622 where: short stacking energy: -48.063 Base-Backbone interact. energy: -0.296 local terms energy: -105.544778 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.113 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -192.999286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.999286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.999286 (E_RNA) where: Base-Base interactions energy: -80.966 where: short stacking energy: -69.369 Base-Backbone interact. energy: -0.579 local terms energy: -111.453809 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -601.642260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642260 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.931 local terms energy: -174.100304 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -518.200074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.200074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.200074 (E_RNA) where: Base-Base interactions energy: -336.679 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.344 local terms energy: -181.176820 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -532.427697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.427697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427697 (E_RNA) where: Base-Base interactions energy: -347.906 where: short stacking energy: -175.341 Base-Backbone interact. energy: 1.946 local terms energy: -186.467117 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -477.363915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.363915 (E_RNA) where: Base-Base interactions energy: -315.507 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.768 local terms energy: -161.088944 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -31.790 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -457.041349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.041349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.041349 (E_RNA) where: Base-Base interactions energy: -285.949 where: short stacking energy: -133.080 Base-Backbone interact. energy: -0.785 local terms energy: -170.307536 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -37.750 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -422.589594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.589594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.589594 (E_RNA) where: Base-Base interactions energy: -277.854 where: short stacking energy: -116.631 Base-Backbone interact. energy: -1.230 local terms energy: -143.505902 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -354.209573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.209573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.209573 (E_RNA) where: Base-Base interactions energy: -203.542 where: short stacking energy: -111.031 Base-Backbone interact. energy: -0.500 local terms energy: -150.167815 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -276.197354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.197354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.197354 (E_RNA) where: Base-Base interactions energy: -154.153 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.134 local terms energy: -121.910089 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -174.983136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.983136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.983136 (E_RNA) where: Base-Base interactions energy: -65.002 where: short stacking energy: -39.943 Base-Backbone interact. energy: -1.044 local terms energy: -108.936799 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: 6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -159.746070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.746070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.746070 (E_RNA) where: Base-Base interactions energy: -55.155 where: short stacking energy: -42.582 Base-Backbone interact. energy: -0.496 local terms energy: -104.095620 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: 5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -602.352688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.352688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.352688 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -177.182 Base-Backbone interact. energy: -0.530 local terms energy: -177.119457 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -39.677 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: 173 Temperature: 0.950000 Total energy: -529.739572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.739572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.739572 (E_RNA) where: Base-Base interactions energy: -338.875 where: short stacking energy: -156.758 Base-Backbone interact. energy: 0.163 local terms energy: -191.027712 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -516.210490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.210490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.210490 (E_RNA) where: Base-Base interactions energy: -356.115 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.617 local terms energy: -159.478797 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -500.728396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.728396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728396 (E_RNA) where: Base-Base interactions energy: -340.976 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.681 local terms energy: -159.071799 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -29.468 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -455.255380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.255380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.255380 (E_RNA) where: Base-Base interactions energy: -296.670 where: short stacking energy: -141.165 Base-Backbone interact. energy: -1.494 local terms energy: -157.091634 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -430.975812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.975812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.975812 (E_RNA) where: Base-Base interactions energy: -286.337 where: short stacking energy: -108.535 Base-Backbone interact. energy: -3.252 local terms energy: -141.386120 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -357.534659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.534659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.534659 (E_RNA) where: Base-Base interactions energy: -210.641 where: short stacking energy: -103.570 Base-Backbone interact. energy: -1.627 local terms energy: -145.266815 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -253.823064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.823064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.823064 (E_RNA) where: Base-Base interactions energy: -141.677 where: short stacking energy: -82.477 Base-Backbone interact. energy: -0.753 local terms energy: -111.392894 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -9.482 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -179.573306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.573306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.573306 (E_RNA) where: Base-Base interactions energy: -65.731 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.340 local terms energy: -113.502297 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -164.006713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.006713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.006713 (E_RNA) where: Base-Base interactions energy: -63.106 where: short stacking energy: -57.209 Base-Backbone interact. energy: 0.647 local terms energy: -101.548143 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -588.930255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.930255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930255 (E_RNA) where: Base-Base interactions energy: -403.578 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.810 local terms energy: -184.542362 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -540.727764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727764 (E_RNA) where: Base-Base interactions energy: -362.623 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.792 local terms energy: -177.312666 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -48.708 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: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -500.121595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.121595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.121595 (E_RNA) where: Base-Base interactions energy: -334.912 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.895 local terms energy: -164.314858 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -497.664767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.664767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.664767 (E_RNA) where: Base-Base interactions energy: -346.264 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.962 local terms energy: -150.438740 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -453.685800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.685800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.685800 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.045 local terms energy: -164.424569 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -437.674873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.674873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.674873 (E_RNA) where: Base-Base interactions energy: -281.653 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.842 local terms energy: -155.180328 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -337.691103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.691103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.691103 (E_RNA) where: Base-Base interactions energy: -197.348 where: short stacking energy: -93.753 Base-Backbone interact. energy: -0.779 local terms energy: -139.564061 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -17.561 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -266.926133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.926133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.926133 (E_RNA) where: Base-Base interactions energy: -146.253 where: short stacking energy: -72.301 Base-Backbone interact. energy: -2.211 local terms energy: -118.461597 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -182.354493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.354493 (E_RNA) where: Base-Base interactions energy: -76.055 where: short stacking energy: -62.280 Base-Backbone interact. energy: 2.039 local terms energy: -108.338295 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -155.897841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.897841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.897841 (E_RNA) where: Base-Base interactions energy: -65.743 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.506 local terms energy: -89.649450 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: 5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -592.026218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026218 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -164.938 Base-Backbone interact. energy: 0.790 local terms energy: -202.147724 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -553.573263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.573263 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.710 local terms energy: -175.191849 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -524.072820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.072820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.072820 (E_RNA) where: Base-Base interactions energy: -345.202 where: short stacking energy: -177.393 Base-Backbone interact. energy: -0.787 local terms energy: -178.083649 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -493.046071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.046071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.046071 (E_RNA) where: Base-Base interactions energy: -332.359 where: short stacking energy: -152.073 Base-Backbone interact. energy: -2.201 local terms energy: -158.486905 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -465.337663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.337663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.337663 (E_RNA) where: Base-Base interactions energy: -313.551 where: short stacking energy: -151.016 Base-Backbone interact. energy: -1.049 local terms energy: -150.737604 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -419.114092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.114092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.114092 (E_RNA) where: Base-Base interactions energy: -270.907 where: short stacking energy: -113.113 Base-Backbone interact. energy: -0.931 local terms energy: -147.275973 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -350.258936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.258936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.258936 (E_RNA) where: Base-Base interactions energy: -221.848 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.342 local terms energy: -128.068915 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -23.409 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -252.736313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.736313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.736313 (E_RNA) where: Base-Base interactions energy: -142.382 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.230 local terms energy: -110.123856 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -181.588478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.588478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.588478 (E_RNA) where: Base-Base interactions energy: -67.166 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.930 local terms energy: -113.492150 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -160.341392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.341392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.341392 (E_RNA) where: Base-Base interactions energy: -65.943 where: short stacking energy: -52.514 Base-Backbone interact. energy: 5.659 local terms energy: -100.056875 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -595.987853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987853 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -177.613 Base-Backbone interact. energy: 5.609 local terms energy: -191.693221 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -48.438 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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -543.285299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.285299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285299 (E_RNA) where: Base-Base interactions energy: -360.916 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.918 local terms energy: -181.451695 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -43.808 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -507.451495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.451495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.451495 (E_RNA) where: Base-Base interactions energy: -327.890 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.017 local terms energy: -179.545103 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -22.424 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -468.187291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.187291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.187291 (E_RNA) where: Base-Base interactions energy: -314.166 where: short stacking energy: -149.466 Base-Backbone interact. energy: 1.642 local terms energy: -155.663466 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -27.437 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: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -457.832844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.832844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.832844 (E_RNA) where: Base-Base interactions energy: -295.127 where: short stacking energy: -137.277 Base-Backbone interact. energy: -1.331 local terms energy: -161.375501 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -439.558374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.558374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.558374 (E_RNA) where: Base-Base interactions energy: -306.676 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.680 local terms energy: -132.201998 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -28.240 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: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -346.071814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.071814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.071814 (E_RNA) where: Base-Base interactions energy: -208.827 where: short stacking energy: -83.793 Base-Backbone interact. energy: -1.117 local terms energy: -136.128274 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -256.250068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.250068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.250068 (E_RNA) where: Base-Base interactions energy: -140.095 where: short stacking energy: -71.317 Base-Backbone interact. energy: -0.666 local terms energy: -115.489039 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -214.713157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.713157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.713157 (E_RNA) where: Base-Base interactions energy: -99.531 where: short stacking energy: -69.661 Base-Backbone interact. energy: -0.320 local terms energy: -114.862695 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -9.370 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -182.632733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.632733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.632733 (E_RNA) where: Base-Base interactions energy: -73.397 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.350 local terms energy: -108.885851 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -592.000909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.000909 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -177.201 Base-Backbone interact. energy: -0.518 local terms energy: -182.492394 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -562.505023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.505023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505023 (E_RNA) where: Base-Base interactions energy: -382.479 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.822 local terms energy: -179.204011 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -524.499139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.499139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.499139 (E_RNA) where: Base-Base interactions energy: -345.406 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.010 local terms energy: -179.083077 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -483.611060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.611060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.611060 (E_RNA) where: Base-Base interactions energy: -308.451 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.124 local terms energy: -175.036229 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -468.763490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.763490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.763490 (E_RNA) where: Base-Base interactions energy: -314.127 where: short stacking energy: -135.638 Base-Backbone interact. energy: -0.402 local terms energy: -154.233837 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -458.683520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.683520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.683520 (E_RNA) where: Base-Base interactions energy: -307.764 where: short stacking energy: -123.147 Base-Backbone interact. energy: -0.463 local terms energy: -150.456549 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -32.693 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: 177 Temperature: 1.200000 Total energy: -361.802279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.802279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.802279 (E_RNA) where: Base-Base interactions energy: -220.126 where: short stacking energy: -105.760 Base-Backbone interact. energy: -0.390 local terms energy: -141.286661 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -278.447394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.447394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.447394 (E_RNA) where: Base-Base interactions energy: -159.928 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.769 local terms energy: -117.749786 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -244.822127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.822127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.822127 (E_RNA) where: Base-Base interactions energy: -129.665 where: short stacking energy: -72.889 Base-Backbone interact. energy: 0.600 local terms energy: -115.756470 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -165.787627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.787627 (E_RNA) where: Base-Base interactions energy: -54.089 where: short stacking energy: -47.495 Base-Backbone interact. energy: 3.506 local terms energy: -115.204139 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -17.667 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -594.721342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.721342 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.259 local terms energy: -180.949948 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -43.189 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: 178 Temperature: 0.950000 Total energy: -557.132244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132244 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.437 local terms energy: -182.692926 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -504.968217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.968217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.968217 (E_RNA) where: Base-Base interactions energy: -331.267 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.862 local terms energy: -172.839391 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -46.596 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -476.128763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.128763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.128763 (E_RNA) where: Base-Base interactions energy: -300.375 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.783 local terms energy: -174.970542 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -44.347 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -476.121382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.121382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.121382 (E_RNA) where: Base-Base interactions energy: -309.828 where: short stacking energy: -142.203 Base-Backbone interact. energy: 0.094 local terms energy: -166.386969 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -451.332910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.332910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.332910 (E_RNA) where: Base-Base interactions energy: -293.346 where: short stacking energy: -125.076 Base-Backbone interact. energy: -2.029 local terms energy: -155.958244 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -370.629976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.629976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.629976 (E_RNA) where: Base-Base interactions energy: -227.075 where: short stacking energy: -114.916 Base-Backbone interact. energy: -0.785 local terms energy: -142.769980 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -21.568 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -297.100933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.100933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.100933 (E_RNA) where: Base-Base interactions energy: -182.708 where: short stacking energy: -93.539 Base-Backbone interact. energy: 0.961 local terms energy: -115.354904 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -10.488 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -265.896332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.896332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.896332 (E_RNA) where: Base-Base interactions energy: -143.438 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.168 local terms energy: -122.290378 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -204.960942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.960942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.960942 (E_RNA) where: Base-Base interactions energy: -110.139 where: short stacking energy: -54.489 Base-Backbone interact. energy: -0.827 local terms energy: -93.995110 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -10.123 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -599.818410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818410 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -187.489 Base-Backbone interact. energy: 0.148 local terms energy: -183.553361 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -561.550426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.550426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.550426 (E_RNA) where: Base-Base interactions energy: -370.961 where: short stacking energy: -171.010 Base-Backbone interact. energy: -1.808 local terms energy: -188.781201 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -43.651 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -515.050552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.050552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.050552 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.750 local terms energy: -176.638045 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -474.047988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.047988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.047988 (E_RNA) where: Base-Base interactions energy: -310.189 where: short stacking energy: -140.735 Base-Backbone interact. energy: 0.476 local terms energy: -164.334369 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -450.933307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.933307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.933307 (E_RNA) where: Base-Base interactions energy: -283.289 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.039 local terms energy: -167.605389 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -437.917296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.917296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.917296 (E_RNA) where: Base-Base interactions energy: -290.524 where: short stacking energy: -132.338 Base-Backbone interact. energy: -0.076 local terms energy: -147.316804 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -357.494915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.494915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.494915 (E_RNA) where: Base-Base interactions energy: -221.369 where: short stacking energy: -123.667 Base-Backbone interact. energy: 0.978 local terms energy: -137.103509 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -22.798 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -384.676412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.676412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.676412 (E_RNA) where: Base-Base interactions energy: -253.456 where: short stacking energy: -108.424 Base-Backbone interact. energy: -1.118 local terms energy: -130.101877 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -250.369835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.369835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.369835 (E_RNA) where: Base-Base interactions energy: -135.992 where: short stacking energy: -75.787 Base-Backbone interact. energy: 1.170 local terms energy: -115.548505 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -172.007682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.007682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.007682 (E_RNA) where: Base-Base interactions energy: -58.575 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.462 local terms energy: -112.971022 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -600.198268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.198268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.198268 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.618 local terms energy: -188.444839 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -556.770173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.770173 (E_RNA) where: Base-Base interactions energy: -363.618 where: short stacking energy: -180.740 Base-Backbone interact. energy: -0.736 local terms energy: -192.416108 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -495.237947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.237947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.237947 (E_RNA) where: Base-Base interactions energy: -322.354 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.560 local terms energy: -172.323895 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -522.761493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.761493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.761493 (E_RNA) where: Base-Base interactions energy: -348.821 where: short stacking energy: -158.068 Base-Backbone interact. energy: 0.513 local terms energy: -174.452875 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -458.482623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.482623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.482623 (E_RNA) where: Base-Base interactions energy: -296.577 where: short stacking energy: -131.514 Base-Backbone interact. energy: -0.908 local terms energy: -160.997137 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -442.431602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.431602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.431602 (E_RNA) where: Base-Base interactions energy: -276.887 where: short stacking energy: -129.920 Base-Backbone interact. energy: -1.009 local terms energy: -164.535624 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -35.621 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -339.076323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.076323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.076323 (E_RNA) where: Base-Base interactions energy: -199.814 where: short stacking energy: -89.722 Base-Backbone interact. energy: -0.824 local terms energy: -138.437480 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -349.840268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.840268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.840268 (E_RNA) where: Base-Base interactions energy: -215.989 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.234 local terms energy: -133.616993 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -277.536297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.536297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.536297 (E_RNA) where: Base-Base interactions energy: -153.317 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.941 local terms energy: -123.277929 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -13.768 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -162.850687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.850687 (E_RNA) where: Base-Base interactions energy: -58.029 where: short stacking energy: -56.491 Base-Backbone interact. energy: 0.728 local terms energy: -105.550220 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -593.433730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433730 (E_RNA) where: Base-Base interactions energy: -401.201 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.323 local terms energy: -191.909927 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -535.914905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.914905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914905 (E_RNA) where: Base-Base interactions energy: -346.642 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.828 local terms energy: -188.445613 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -46.680 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -513.197761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.197761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.197761 (E_RNA) where: Base-Base interactions energy: -345.187 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.083 local terms energy: -167.928213 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -20.752 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -520.140249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.140249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.140249 (E_RNA) where: Base-Base interactions energy: -345.676 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.191 local terms energy: -174.272920 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -465.154942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.154942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.154942 (E_RNA) where: Base-Base interactions energy: -309.982 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.546 local terms energy: -154.626923 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -481.980952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.980952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.980952 (E_RNA) where: Base-Base interactions energy: -325.891 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.816 local terms energy: -155.273695 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.949 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -359.932573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.932573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.932573 (E_RNA) where: Base-Base interactions energy: -225.556 where: short stacking energy: -97.575 Base-Backbone interact. energy: 0.749 local terms energy: -135.125278 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -325.147541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.147541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.147541 (E_RNA) where: Base-Base interactions energy: -205.504 where: short stacking energy: -86.462 Base-Backbone interact. energy: -1.325 local terms energy: -118.318943 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -248.950561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.950561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.950561 (E_RNA) where: Base-Base interactions energy: -139.500 where: short stacking energy: -65.437 Base-Backbone interact. energy: -1.007 local terms energy: -108.443671 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -164.618571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.618571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.618571 (E_RNA) where: Base-Base interactions energy: -72.998 where: short stacking energy: -43.832 Base-Backbone interact. energy: 1.442 local terms energy: -93.062649 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: 9.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -580.336605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.336605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.336605 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.233 local terms energy: -180.758087 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -542.913242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.913242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.913242 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.452 local terms energy: -186.148023 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -520.032352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.032352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.032352 (E_RNA) where: Base-Base interactions energy: -342.611 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.252 local terms energy: -177.169073 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -43.904 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -500.209917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.209917 (E_RNA) where: Base-Base interactions energy: -323.501 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.340 local terms energy: -176.369074 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -486.997115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.997115 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.755 local terms energy: -163.151468 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -27.464 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -452.008276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.008276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.008276 (E_RNA) where: Base-Base interactions energy: -298.947 where: short stacking energy: -137.946 Base-Backbone interact. energy: 0.373 local terms energy: -153.433900 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -368.003608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.003608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.003608 (E_RNA) where: Base-Base interactions energy: -227.186 where: short stacking energy: -100.896 Base-Backbone interact. energy: -0.759 local terms energy: -140.058526 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -23.518 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: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -342.778103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.778103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.778103 (E_RNA) where: Base-Base interactions energy: -211.509 where: short stacking energy: -96.879 Base-Backbone interact. energy: -1.097 local terms energy: -130.172203 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -259.053416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.053416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.053416 (E_RNA) where: Base-Base interactions energy: -131.964 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.986 local terms energy: -126.103249 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -160.199875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.199875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.199875 (E_RNA) where: Base-Base interactions energy: -64.217 where: short stacking energy: -56.262 Base-Backbone interact. energy: 2.854 local terms energy: -98.837378 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: 0.916 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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -581.438272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.438272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438272 (E_RNA) where: Base-Base interactions energy: -400.156 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.561 local terms energy: -180.721890 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -545.401242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.401242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.401242 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -175.040 Base-Backbone interact. energy: 0.022 local terms energy: -182.243004 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -520.319265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.319265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.319265 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.549 local terms energy: -171.074881 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -40.244 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: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -488.505354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.505354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.505354 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -152.557 Base-Backbone interact. energy: 0.382 local terms energy: -168.282897 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -457.384178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.384178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.384178 (E_RNA) where: Base-Base interactions energy: -306.345 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.589 local terms energy: -150.450289 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -440.791932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.791932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.791932 (E_RNA) where: Base-Base interactions energy: -276.694 where: short stacking energy: -132.903 Base-Backbone interact. energy: -1.128 local terms energy: -162.969966 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -337.859217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.859217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.859217 (E_RNA) where: Base-Base interactions energy: -195.071 where: short stacking energy: -107.595 Base-Backbone interact. energy: -1.349 local terms energy: -141.439624 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.357 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -337.355347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.355347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.355347 (E_RNA) where: Base-Base interactions energy: -211.329 where: short stacking energy: -90.429 Base-Backbone interact. energy: -0.028 local terms energy: -125.998172 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -16.750 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -225.390824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.390824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.390824 (E_RNA) where: Base-Base interactions energy: -115.350 where: short stacking energy: -57.335 Base-Backbone interact. energy: 0.390 local terms energy: -110.431203 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -225.301403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.301403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.301403 (E_RNA) where: Base-Base interactions energy: -117.758 where: short stacking energy: -77.835 Base-Backbone interact. energy: -0.141 local terms energy: -107.402576 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -4.695 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -570.481835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.481835 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -167.224 Base-Backbone interact. energy: 0.182 local terms energy: -170.244852 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -543.990746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.990746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.990746 (E_RNA) where: Base-Base interactions energy: -367.958 where: short stacking energy: -177.803 Base-Backbone interact. energy: -1.364 local terms energy: -174.669023 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -45.942 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -510.244221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.244221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.244221 (E_RNA) where: Base-Base interactions energy: -344.616 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.621 local terms energy: -165.007664 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -502.365883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.365883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.365883 (E_RNA) where: Base-Base interactions energy: -328.424 where: short stacking energy: -161.630 Base-Backbone interact. energy: 0.375 local terms energy: -174.316944 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -40.100 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -471.235036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.235036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.235036 (E_RNA) where: Base-Base interactions energy: -310.104 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.671 local terms energy: -160.460115 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -434.648017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.648017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.648017 (E_RNA) where: Base-Base interactions energy: -285.565 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.291 local terms energy: -148.791988 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -353.430276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.430276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.430276 (E_RNA) where: Base-Base interactions energy: -210.162 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.633 local terms energy: -142.634622 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -328.956297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.956297 (E_RNA) where: Base-Base interactions energy: -203.784 where: short stacking energy: -83.803 Base-Backbone interact. energy: -0.388 local terms energy: -124.784364 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.135 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -199.727767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.727767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.727767 (E_RNA) where: Base-Base interactions energy: -73.414 where: short stacking energy: -72.667 Base-Backbone interact. energy: -0.275 local terms energy: -126.038862 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -248.915030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.915030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.915030 (E_RNA) where: Base-Base interactions energy: -127.240 where: short stacking energy: -76.911 Base-Backbone interact. energy: -0.020 local terms energy: -121.654853 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -583.312515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312515 (E_RNA) where: Base-Base interactions energy: -388.674 where: short stacking energy: -171.573 Base-Backbone interact. energy: -1.100 local terms energy: -193.539462 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -531.412351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.412351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.412351 (E_RNA) where: Base-Base interactions energy: -344.588 where: short stacking energy: -171.684 Base-Backbone interact. energy: -2.372 local terms energy: -184.452923 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -521.255621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.255621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255621 (E_RNA) where: Base-Base interactions energy: -340.341 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.282 local terms energy: -180.633418 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -42.594 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -510.165599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.165599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.165599 (E_RNA) where: Base-Base interactions energy: -336.195 where: short stacking energy: -160.140 Base-Backbone interact. energy: -1.079 local terms energy: -172.892433 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -40.764 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -451.310639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.310639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.310639 (E_RNA) where: Base-Base interactions energy: -299.413 where: short stacking energy: -125.206 Base-Backbone interact. energy: 5.157 local terms energy: -157.054719 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -426.811193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.811193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.811193 (E_RNA) where: Base-Base interactions energy: -277.117 where: short stacking energy: -120.797 Base-Backbone interact. energy: 0.829 local terms energy: -150.523715 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -357.097383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.097383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.097383 (E_RNA) where: Base-Base interactions energy: -214.749 where: short stacking energy: -110.980 Base-Backbone interact. energy: 1.518 local terms energy: -143.866268 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -386.742134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.742134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.742134 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -115.061 Base-Backbone interact. energy: -1.196 local terms energy: -134.369797 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -20.201 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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -164.740833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.740833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.740833 (E_RNA) where: Base-Base interactions energy: -62.095 where: short stacking energy: -61.591 Base-Backbone interact. energy: -0.712 local terms energy: -101.933564 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -159.154796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.154796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.154796 (E_RNA) where: Base-Base interactions energy: -72.259 where: short stacking energy: -40.853 Base-Backbone interact. energy: 1.309 local terms energy: -88.205125 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: 3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -577.731368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.731368 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -172.067 Base-Backbone interact. energy: 1.033 local terms energy: -192.435471 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -42.554 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: 186 Temperature: 0.950000 Total energy: -533.596419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.596419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.596419 (E_RNA) where: Base-Base interactions energy: -350.549 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.887 local terms energy: -182.160957 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -509.939352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.939352 (E_RNA) where: Base-Base interactions energy: -343.311 where: short stacking energy: -146.972 Base-Backbone interact. energy: -1.494 local terms energy: -165.134742 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -492.495945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.495945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.495945 (E_RNA) where: Base-Base interactions energy: -329.448 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.305 local terms energy: -162.743500 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -449.870152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.870152 (E_RNA) where: Base-Base interactions energy: -289.990 where: short stacking energy: -128.972 Base-Backbone interact. energy: -1.974 local terms energy: -157.905990 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -442.996003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996003 (E_RNA) where: Base-Base interactions energy: -290.227 where: short stacking energy: -123.227 Base-Backbone interact. energy: -1.433 local terms energy: -151.335867 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -391.944296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.944296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.944296 (E_RNA) where: Base-Base interactions energy: -262.636 where: short stacking energy: -108.877 Base-Backbone interact. energy: -0.551 local terms energy: -128.756754 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -341.039521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.039521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.039521 (E_RNA) where: Base-Base interactions energy: -205.187 where: short stacking energy: -108.603 Base-Backbone interact. energy: -1.576 local terms energy: -134.276485 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -19.947 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -155.740282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.740282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.740282 (E_RNA) where: Base-Base interactions energy: -56.492 where: short stacking energy: -56.437 Base-Backbone interact. energy: -0.508 local terms energy: -98.739940 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -14.674 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -163.966096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.966096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.966096 (E_RNA) where: Base-Base interactions energy: -59.968 where: short stacking energy: -57.819 Base-Backbone interact. energy: -0.117 local terms energy: -103.881309 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -18.867 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -558.331923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.331923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.331923 (E_RNA) where: Base-Base interactions energy: -364.575 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.586 local terms energy: -193.170808 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.256 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: 187 Temperature: 0.950000 Total energy: -569.978060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978060 (E_RNA) where: Base-Base interactions energy: -374.758 where: short stacking energy: -177.160 Base-Backbone interact. energy: -2.213 local terms energy: -193.006521 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -512.811522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.811522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.811522 (E_RNA) where: Base-Base interactions energy: -348.699 where: short stacking energy: -162.179 Base-Backbone interact. energy: 1.299 local terms energy: -165.411859 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -498.402926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.402926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402926 (E_RNA) where: Base-Base interactions energy: -337.917 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.278 local terms energy: -160.207955 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -44.975 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: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -454.456676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.456676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.456676 (E_RNA) where: Base-Base interactions energy: -289.453 where: short stacking energy: -139.877 Base-Backbone interact. energy: -0.499 local terms energy: -164.504684 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -35.637 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: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -465.171295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.171295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.171295 (E_RNA) where: Base-Base interactions energy: -311.676 where: short stacking energy: -129.055 Base-Backbone interact. energy: -0.523 local terms energy: -152.972162 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -376.362842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.362842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.362842 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -92.628 Base-Backbone interact. energy: -0.654 local terms energy: -140.144389 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -331.075856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.075856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.075856 (E_RNA) where: Base-Base interactions energy: -203.480 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.576 local terms energy: -127.020548 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -178.290522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.290522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.290522 (E_RNA) where: Base-Base interactions energy: -73.100 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.346 local terms energy: -104.844730 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -169.108338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.108338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.108338 (E_RNA) where: Base-Base interactions energy: -82.954 where: short stacking energy: -38.879 Base-Backbone interact. energy: -0.433 local terms energy: -85.720839 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: 9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -567.517310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.517310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517310 (E_RNA) where: Base-Base interactions energy: -376.286 where: short stacking energy: -184.508 Base-Backbone interact. energy: 0.109 local terms energy: -191.340465 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -48.665 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -584.957543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.957543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.957543 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -168.280 Base-Backbone interact. energy: -1.313 local terms energy: -181.698194 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -513.024539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.024539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024539 (E_RNA) where: Base-Base interactions energy: -318.091 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.791 local terms energy: -194.142374 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -479.260664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.260664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260664 (E_RNA) where: Base-Base interactions energy: -315.106 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.276 local terms energy: -163.879290 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -32.014 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -465.758015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.758015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.758015 (E_RNA) where: Base-Base interactions energy: -296.881 where: short stacking energy: -127.682 Base-Backbone interact. energy: -0.633 local terms energy: -168.243816 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -429.934939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.934939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.934939 (E_RNA) where: Base-Base interactions energy: -277.637 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.556 local terms energy: -151.741769 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -366.990010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.990010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.990010 (E_RNA) where: Base-Base interactions energy: -223.955 where: short stacking energy: -116.673 Base-Backbone interact. energy: -0.490 local terms energy: -142.544911 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -31.800 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -328.228097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.228097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.228097 (E_RNA) where: Base-Base interactions energy: -212.667 where: short stacking energy: -97.869 Base-Backbone interact. energy: -0.209 local terms energy: -115.351783 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -175.518215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.518215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.518215 (E_RNA) where: Base-Base interactions energy: -56.534 where: short stacking energy: -41.251 Base-Backbone interact. energy: -0.463 local terms energy: -118.521539 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -1.965 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -161.831209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.831209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.831209 (E_RNA) where: Base-Base interactions energy: -60.832 where: short stacking energy: -55.250 Base-Backbone interact. energy: 0.694 local terms energy: -101.693426 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -567.454381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454381 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.572 local terms energy: -188.328409 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -30.586 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -578.100856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.100856 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -168.666 Base-Backbone interact. energy: -4.335 local terms energy: -173.170331 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -46.170 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -535.801485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.801485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801485 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -180.870 Base-Backbone interact. energy: -0.584 local terms energy: -185.212858 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -474.254101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.254101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.254101 (E_RNA) where: Base-Base interactions energy: -311.711 where: short stacking energy: -130.734 Base-Backbone interact. energy: 0.804 local terms energy: -163.347532 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -499.743952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.743952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.743952 (E_RNA) where: Base-Base interactions energy: -325.059 where: short stacking energy: -145.275 Base-Backbone interact. energy: -1.065 local terms energy: -173.620107 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -450.334576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.334576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.334576 (E_RNA) where: Base-Base interactions energy: -320.788 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.856 local terms energy: -128.690663 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -27.246 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: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -376.296814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.296814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.296814 (E_RNA) where: Base-Base interactions energy: -237.798 where: short stacking energy: -121.093 Base-Backbone interact. energy: 2.015 local terms energy: -140.513720 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -346.481694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.481694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.481694 (E_RNA) where: Base-Base interactions energy: -205.129 where: short stacking energy: -107.358 Base-Backbone interact. energy: -1.192 local terms energy: -140.160410 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -193.588668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.588668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.588668 (E_RNA) where: Base-Base interactions energy: -82.917 where: short stacking energy: -69.849 Base-Backbone interact. energy: 1.172 local terms energy: -111.844047 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -163.605898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.605898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.605898 (E_RNA) where: Base-Base interactions energy: -67.794 where: short stacking energy: -65.302 Base-Backbone interact. energy: -0.923 local terms energy: -94.888257 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -567.336807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.336807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.336807 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.287 local terms energy: -187.272823 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -44.018 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -564.835637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835637 (E_RNA) where: Base-Base interactions energy: -376.209 where: short stacking energy: -159.253 Base-Backbone interact. energy: -2.230 local terms energy: -186.397150 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -501.228527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.228527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.228527 (E_RNA) where: Base-Base interactions energy: -321.409 where: short stacking energy: -177.987 Base-Backbone interact. energy: -2.625 local terms energy: -177.194399 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -52.188 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: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -467.874608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.874608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.874608 (E_RNA) where: Base-Base interactions energy: -309.136 where: short stacking energy: -127.330 Base-Backbone interact. energy: 0.002 local terms energy: -158.740315 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -484.713902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.713902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.713902 (E_RNA) where: Base-Base interactions energy: -313.434 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.587 local terms energy: -170.692362 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -473.795002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.795002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.795002 (E_RNA) where: Base-Base interactions energy: -323.173 where: short stacking energy: -126.738 Base-Backbone interact. energy: -0.211 local terms energy: -150.411223 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -344.101853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.101853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.101853 (E_RNA) where: Base-Base interactions energy: -219.602 where: short stacking energy: -107.056 Base-Backbone interact. energy: 2.199 local terms energy: -126.698973 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -301.382896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.382896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.382896 (E_RNA) where: Base-Base interactions energy: -196.577 where: short stacking energy: -90.490 Base-Backbone interact. energy: -0.099 local terms energy: -104.706960 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -1.485 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -164.047394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.047394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.047394 (E_RNA) where: Base-Base interactions energy: -56.495 where: short stacking energy: -51.539 Base-Backbone interact. energy: 2.790 local terms energy: -110.342090 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -174.610840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.610840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.610840 (E_RNA) where: Base-Base interactions energy: -69.975 where: short stacking energy: -69.863 Base-Backbone interact. energy: 2.014 local terms energy: -106.650426 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: 1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -580.027589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.027589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.027589 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -180.236 Base-Backbone interact. energy: -0.159 local terms energy: -194.951620 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -563.945658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.945658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.945658 (E_RNA) where: Base-Base interactions energy: -386.792 where: short stacking energy: -172.002 Base-Backbone interact. energy: -1.704 local terms energy: -175.448823 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -507.723030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.723030 (E_RNA) where: Base-Base interactions energy: -333.405 where: short stacking energy: -150.445 Base-Backbone interact. energy: 1.364 local terms energy: -175.682152 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -472.235550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.235550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.235550 (E_RNA) where: Base-Base interactions energy: -318.626 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.967 local terms energy: -152.642787 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -480.930330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.930330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.930330 (E_RNA) where: Base-Base interactions energy: -315.834 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.847 local terms energy: -164.249585 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -455.657294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.657294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.657294 (E_RNA) where: Base-Base interactions energy: -300.729 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.331 local terms energy: -154.597545 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -374.031982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.031982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.031982 (E_RNA) where: Base-Base interactions energy: -234.115 where: short stacking energy: -124.147 Base-Backbone interact. energy: -2.346 local terms energy: -137.570401 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -340.675693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.675693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.675693 (E_RNA) where: Base-Base interactions energy: -195.591 where: short stacking energy: -94.931 Base-Backbone interact. energy: 0.638 local terms energy: -145.722136 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -174.026704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.026704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.026704 (E_RNA) where: Base-Base interactions energy: -60.942 where: short stacking energy: -54.076 Base-Backbone interact. energy: 1.122 local terms energy: -114.207607 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -165.512505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.512505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.512505 (E_RNA) where: Base-Base interactions energy: -61.636 where: short stacking energy: -54.546 Base-Backbone interact. energy: -1.827 local terms energy: -102.049338 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -565.874439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.874439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874439 (E_RNA) where: Base-Base interactions energy: -374.029 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.415 local terms energy: -191.430639 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -568.430157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430157 (E_RNA) where: Base-Base interactions energy: -374.914 where: short stacking energy: -186.870 Base-Backbone interact. energy: -0.496 local terms energy: -193.020023 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -536.863763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863763 (E_RNA) where: Base-Base interactions energy: -352.727 where: short stacking energy: -184.307 Base-Backbone interact. energy: -0.156 local terms energy: -183.980733 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -471.079656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.079656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.079656 (E_RNA) where: Base-Base interactions energy: -306.058 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.422 local terms energy: -164.599509 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -24.918 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -477.681355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.681355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.681355 (E_RNA) where: Base-Base interactions energy: -317.555 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.834 local terms energy: -159.292953 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -37.059 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -462.893592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.893592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.893592 (E_RNA) where: Base-Base interactions energy: -324.477 where: short stacking energy: -123.626 Base-Backbone interact. energy: -1.628 local terms energy: -136.787786 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -368.873431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.873431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.873431 (E_RNA) where: Base-Base interactions energy: -218.477 where: short stacking energy: -97.615 Base-Backbone interact. energy: 2.601 local terms energy: -152.997055 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -20.827 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -334.162785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.162785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.162785 (E_RNA) where: Base-Base interactions energy: -205.207 where: short stacking energy: -101.765 Base-Backbone interact. energy: -3.301 local terms energy: -125.654409 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -14.561 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: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -179.982217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.982217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.982217 (E_RNA) where: Base-Base interactions energy: -77.317 where: short stacking energy: -63.036 Base-Backbone interact. energy: -0.581 local terms energy: -102.084585 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: 1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -160.258445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.258445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.258445 (E_RNA) where: Base-Base interactions energy: -53.086 where: short stacking energy: -51.173 Base-Backbone interact. energy: -1.494 local terms energy: -105.678496 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -558.407249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.407249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407249 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -164.832 Base-Backbone interact. energy: -1.246 local terms energy: -172.384668 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -570.463580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463580 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -181.348 Base-Backbone interact. energy: -0.586 local terms energy: -186.063849 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -46.435 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -507.283241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.283241 (E_RNA) where: Base-Base interactions energy: -343.389 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.715 local terms energy: -163.179852 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -488.693422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.693422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693422 (E_RNA) where: Base-Base interactions energy: -317.530 where: short stacking energy: -149.121 Base-Backbone interact. energy: -1.184 local terms energy: -169.979616 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -39.175 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -466.190006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.190006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.190006 (E_RNA) where: Base-Base interactions energy: -304.168 where: short stacking energy: -127.876 Base-Backbone interact. energy: -1.024 local terms energy: -160.997493 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -508.948226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.948226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.948226 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -138.750 Base-Backbone interact. energy: 0.659 local terms energy: -154.266314 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -376.213911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.213911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.213911 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.401 local terms energy: -130.361646 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -324.524208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.524208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.524208 (E_RNA) where: Base-Base interactions energy: -201.232 where: short stacking energy: -87.351 Base-Backbone interact. energy: 0.642 local terms energy: -123.934906 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -18.125 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: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -177.905837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.905837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.905837 (E_RNA) where: Base-Base interactions energy: -71.964 where: short stacking energy: -52.505 Base-Backbone interact. energy: 3.902 local terms energy: -109.843568 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: 0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -249.110115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.110115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.110115 (E_RNA) where: Base-Base interactions energy: -122.398 where: short stacking energy: -76.058 Base-Backbone interact. energy: 0.082 local terms energy: -126.794977 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.694 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -584.532261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532261 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -195.644 Base-Backbone interact. energy: 0.084 local terms energy: -196.856384 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -550.122038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.122038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.122038 (E_RNA) where: Base-Base interactions energy: -369.273 where: short stacking energy: -164.120 Base-Backbone interact. energy: -1.483 local terms energy: -179.366542 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -520.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.793737 (E_RNA) where: Base-Base interactions energy: -344.351 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.518 local terms energy: -175.924612 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -500.023030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.023030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.023030 (E_RNA) where: Base-Base interactions energy: -328.432 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.861 local terms energy: -170.729925 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -517.245864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.245864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.245864 (E_RNA) where: Base-Base interactions energy: -350.012 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.970 local terms energy: -166.264394 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -27.134 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: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -437.112910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.112910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.112910 (E_RNA) where: Base-Base interactions energy: -275.918 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.918 local terms energy: -160.277270 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -349.529900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.529900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.529900 (E_RNA) where: Base-Base interactions energy: -225.714 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.929 local terms energy: -122.886706 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -14.651 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: 194 Temperature: 1.250000 Total energy: -336.430986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.430986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.430986 (E_RNA) where: Base-Base interactions energy: -200.868 where: short stacking energy: -79.777 Base-Backbone interact. energy: 1.581 local terms energy: -137.144346 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -237.230377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.230377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.230377 (E_RNA) where: Base-Base interactions energy: -121.551 where: short stacking energy: -71.849 Base-Backbone interact. energy: 1.506 local terms energy: -117.185338 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -171.610801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.610801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.610801 (E_RNA) where: Base-Base interactions energy: -69.877 where: short stacking energy: -61.036 Base-Backbone interact. energy: -1.375 local terms energy: -100.358741 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -586.413831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.413831 (E_RNA) where: Base-Base interactions energy: -389.552 where: short stacking energy: -202.032 Base-Backbone interact. energy: -1.428 local terms energy: -195.433323 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -565.230849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.230849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230849 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -164.290 Base-Backbone interact. energy: -1.225 local terms energy: -192.015359 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -525.236431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.236431 (E_RNA) where: Base-Base interactions energy: -353.220 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.981 local terms energy: -171.035044 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -539.035434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.035434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035434 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -157.551 Base-Backbone interact. energy: -1.441 local terms energy: -165.540426 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -36.027 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: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -464.703239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.703239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.703239 (E_RNA) where: Base-Base interactions energy: -291.058 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.241 local terms energy: -173.404335 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -35.274 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: 195 Temperature: 1.150000 Total energy: -442.213489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.213489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.213489 (E_RNA) where: Base-Base interactions energy: -292.953 where: short stacking energy: -138.103 Base-Backbone interact. energy: -1.118 local terms energy: -148.142700 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -368.918419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.918419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.918419 (E_RNA) where: Base-Base interactions energy: -238.679 where: short stacking energy: -108.322 Base-Backbone interact. energy: -0.761 local terms energy: -129.479204 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -21.880 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -249.491692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.491692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.491692 (E_RNA) where: Base-Base interactions energy: -129.943 where: short stacking energy: -70.492 Base-Backbone interact. energy: 1.258 local terms energy: -120.806538 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -5.598 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -313.028416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.028416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.028416 (E_RNA) where: Base-Base interactions energy: -212.706 where: short stacking energy: -83.559 Base-Backbone interact. energy: -1.313 local terms energy: -99.008718 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -169.700010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.700010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.700010 (E_RNA) where: Base-Base interactions energy: -84.546 where: short stacking energy: -62.007 Base-Backbone interact. energy: -2.463 local terms energy: -82.690863 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: 10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -567.809181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.809181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809181 (E_RNA) where: Base-Base interactions energy: -379.625 where: short stacking energy: -185.154 Base-Backbone interact. energy: -1.088 local terms energy: -187.095332 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -569.476714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476714 (E_RNA) where: Base-Base interactions energy: -400.437 where: short stacking energy: -171.380 Base-Backbone interact. energy: 0.171 local terms energy: -169.210503 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -563.153041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.153041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153041 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -158.674 Base-Backbone interact. energy: -1.321 local terms energy: -173.253177 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -496.949082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.949082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.949082 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.655 local terms energy: -162.045212 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -468.204680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.204680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.204680 (E_RNA) where: Base-Base interactions energy: -319.881 where: short stacking energy: -140.170 Base-Backbone interact. energy: 2.370 local terms energy: -150.693719 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -444.278199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.278199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.278199 (E_RNA) where: Base-Base interactions energy: -299.623 where: short stacking energy: -119.983 Base-Backbone interact. energy: -1.566 local terms energy: -143.089772 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -366.260042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.260042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.260042 (E_RNA) where: Base-Base interactions energy: -233.884 where: short stacking energy: -94.299 Base-Backbone interact. energy: -1.477 local terms energy: -130.898468 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.985 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -262.422844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.422844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.422844 (E_RNA) where: Base-Base interactions energy: -158.001 where: short stacking energy: -81.424 Base-Backbone interact. energy: -0.814 local terms energy: -103.607088 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -8.092 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -312.579226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.579226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.579226 (E_RNA) where: Base-Base interactions energy: -184.939 where: short stacking energy: -93.952 Base-Backbone interact. energy: -0.146 local terms energy: -127.493672 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -187.100770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.100770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.100770 (E_RNA) where: Base-Base interactions energy: -98.837 where: short stacking energy: -64.396 Base-Backbone interact. energy: 0.961 local terms energy: -89.224642 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -1.027 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -572.568210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.568210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568210 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -193.270 Base-Backbone interact. energy: -0.458 local terms energy: -189.087593 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -568.135443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.135443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135443 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.675 local terms energy: -184.802660 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -565.260069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.260069 (E_RNA) where: Base-Base interactions energy: -382.164 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.914 local terms energy: -182.182379 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -517.211622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.211622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.211622 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -140.526 Base-Backbone interact. energy: 2.158 local terms energy: -171.188017 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -491.286355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.286355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.286355 (E_RNA) where: Base-Base interactions energy: -315.030 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.905 local terms energy: -175.351177 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -425.619374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.619374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.619374 (E_RNA) where: Base-Base interactions energy: -271.524 where: short stacking energy: -98.601 Base-Backbone interact. energy: -0.811 local terms energy: -153.284199 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -21.212 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -364.255661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.255661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.255661 (E_RNA) where: Base-Base interactions energy: -229.341 where: short stacking energy: -90.877 Base-Backbone interact. energy: -0.752 local terms energy: -134.162952 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -332.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.397543 (E_RNA) where: Base-Base interactions energy: -202.997 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.326 local terms energy: -129.074650 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -247.901835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.901835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.901835 (E_RNA) where: Base-Base interactions energy: -137.016 where: short stacking energy: -90.937 Base-Backbone interact. energy: 3.602 local terms energy: -114.487664 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -14.704 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: 197 Temperature: 1.350000 Total energy: -202.248303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.248303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.248303 (E_RNA) where: Base-Base interactions energy: -88.584 where: short stacking energy: -53.159 Base-Backbone interact. energy: -0.590 local terms energy: -113.074296 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -589.265506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265506 (E_RNA) where: Base-Base interactions energy: -396.310 where: short stacking energy: -174.676 Base-Backbone interact. energy: -2.947 local terms energy: -190.008724 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -541.599459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.599459 (E_RNA) where: Base-Base interactions energy: -351.657 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.445 local terms energy: -189.497341 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -558.551095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551095 (E_RNA) where: Base-Base interactions energy: -369.601 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.502 local terms energy: -188.448443 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -498.021736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.021736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.021736 (E_RNA) where: Base-Base interactions energy: -335.123 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.473 local terms energy: -162.424897 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -472.885717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885717 (E_RNA) where: Base-Base interactions energy: -300.720 where: short stacking energy: -153.179 Base-Backbone interact. energy: 0.643 local terms energy: -172.808427 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -27.740 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -439.256162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.256162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.256162 (E_RNA) where: Base-Base interactions energy: -292.026 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.479 local terms energy: -146.751244 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -356.745929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.745929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.745929 (E_RNA) where: Base-Base interactions energy: -217.421 where: short stacking energy: -102.395 Base-Backbone interact. energy: 0.927 local terms energy: -140.252108 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -318.596773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.596773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.596773 (E_RNA) where: Base-Base interactions energy: -201.116 where: short stacking energy: -95.528 Base-Backbone interact. energy: 4.530 local terms energy: -122.010750 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -182.168683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.168683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.168683 (E_RNA) where: Base-Base interactions energy: -62.003 where: short stacking energy: -59.459 Base-Backbone interact. energy: -0.629 local terms energy: -119.536702 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -212.299336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.299336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.299336 (E_RNA) where: Base-Base interactions energy: -113.739 where: short stacking energy: -74.763 Base-Backbone interact. energy: 5.318 local terms energy: -103.878691 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -7.571 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: 199 Temperature: 0.900000 Total energy: -588.119923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.119923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.119923 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -167.661 Base-Backbone interact. energy: -1.493 local terms energy: -192.631664 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -570.473328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.473328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.473328 (E_RNA) where: Base-Base interactions energy: -393.172 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.071 local terms energy: -177.230137 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -527.627073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.627073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.627073 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.052 local terms energy: -175.493143 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.970 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -491.738769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.738769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.738769 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.307 local terms energy: -169.034779 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -451.243139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.243139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.243139 (E_RNA) where: Base-Base interactions energy: -284.400 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.921 local terms energy: -165.922748 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -429.713666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.713666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.713666 (E_RNA) where: Base-Base interactions energy: -298.957 where: short stacking energy: -124.350 Base-Backbone interact. energy: 0.496 local terms energy: -131.252863 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -368.596669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.596669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.596669 (E_RNA) where: Base-Base interactions energy: -236.792 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.717 local terms energy: -131.087942 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -318.373730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.373730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.373730 (E_RNA) where: Base-Base interactions energy: -197.964 where: short stacking energy: -83.998 Base-Backbone interact. energy: -1.764 local terms energy: -118.646010 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -171.869612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.869612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.869612 (E_RNA) where: Base-Base interactions energy: -64.910 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.147 local terms energy: -106.812658 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -12.868 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -221.784511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.784511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.784511 (E_RNA) where: Base-Base interactions energy: -108.755 where: short stacking energy: -65.511 Base-Backbone interact. energy: 0.977 local terms energy: -114.006427 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -601.647984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.647984 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -177.880 Base-Backbone interact. energy: -0.770 local terms energy: -184.355853 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -43.576 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -563.355226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.355226 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -168.030 Base-Backbone interact. energy: -1.745 local terms energy: -172.645409 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -43.278 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -520.550869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.550869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.550869 (E_RNA) where: Base-Base interactions energy: -350.312 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.181 local terms energy: -170.058131 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -500.211200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.211200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.211200 (E_RNA) where: Base-Base interactions energy: -343.878 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.036 local terms energy: -156.297082 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -455.977022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977022 (E_RNA) where: Base-Base interactions energy: -300.700 where: short stacking energy: -132.172 Base-Backbone interact. energy: -0.483 local terms energy: -154.794383 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -29.958 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -438.094933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.094933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.094933 (E_RNA) where: Base-Base interactions energy: -281.608 where: short stacking energy: -136.206 Base-Backbone interact. energy: -0.404 local terms energy: -156.083139 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -371.078973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.078973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.078973 (E_RNA) where: Base-Base interactions energy: -234.724 where: short stacking energy: -128.156 Base-Backbone interact. energy: -1.207 local terms energy: -135.148652 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -316.145031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.145031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.145031 (E_RNA) where: Base-Base interactions energy: -187.705 where: short stacking energy: -95.908 Base-Backbone interact. energy: 0.054 local terms energy: -128.493879 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -228.029031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.029031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.029031 (E_RNA) where: Base-Base interactions energy: -127.973 where: short stacking energy: -71.735 Base-Backbone interact. energy: 1.801 local terms energy: -101.856467 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -164.701288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.701288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.701288 (E_RNA) where: Base-Base interactions energy: -59.502 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.318 local terms energy: -104.881861 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -593.507114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.507114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507114 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -175.258 Base-Backbone interact. energy: -1.151 local terms energy: -183.299898 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -547.325253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325253 (E_RNA) where: Base-Base interactions energy: -360.342 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.926 local terms energy: -186.057069 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -536.860242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.860242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860242 (E_RNA) where: Base-Base interactions energy: -363.923 where: short stacking energy: -157.352 Base-Backbone interact. energy: -1.041 local terms energy: -171.896694 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -28.160 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -509.433658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.433658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.433658 (E_RNA) where: Base-Base interactions energy: -326.774 where: short stacking energy: -144.482 Base-Backbone interact. energy: -1.531 local terms energy: -181.128090 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -457.149064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.149064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.149064 (E_RNA) where: Base-Base interactions energy: -318.766 where: short stacking energy: -132.955 Base-Backbone interact. energy: 0.788 local terms energy: -139.171255 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -449.041207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.041207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.041207 (E_RNA) where: Base-Base interactions energy: -298.409 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.890 local terms energy: -149.742228 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -34.414 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: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -358.942842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.942842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.942842 (E_RNA) where: Base-Base interactions energy: -217.132 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.912 local terms energy: -140.898348 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -347.143694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.143694 (E_RNA) where: Base-Base interactions energy: -209.696 where: short stacking energy: -97.278 Base-Backbone interact. energy: 0.544 local terms energy: -137.991549 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -224.500066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.500066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.500066 (E_RNA) where: Base-Base interactions energy: -96.378 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.056 local terms energy: -128.066562 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -23.883 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -193.439337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.439337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.439337 (E_RNA) where: Base-Base interactions energy: -99.789 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.428 local terms energy: -93.222378 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: 11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -600.036120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.036120 (E_RNA) where: Base-Base interactions energy: -400.887 where: short stacking energy: -159.183 Base-Backbone interact. energy: -1.112 local terms energy: -198.037005 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -543.555950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.555950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.555950 (E_RNA) where: Base-Base interactions energy: -367.162 where: short stacking energy: -171.950 Base-Backbone interact. energy: 0.101 local terms energy: -176.495093 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -544.409642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.409642 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -156.148 Base-Backbone interact. energy: -1.177 local terms energy: -178.988426 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -493.992518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.992518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.992518 (E_RNA) where: Base-Base interactions energy: -320.295 where: short stacking energy: -150.439 Base-Backbone interact. energy: -1.862 local terms energy: -171.835165 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -43.520 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -469.614213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.614213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.614213 (E_RNA) where: Base-Base interactions energy: -309.250 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.184 local terms energy: -160.180450 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -454.048914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.048914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.048914 (E_RNA) where: Base-Base interactions energy: -299.676 where: short stacking energy: -131.600 Base-Backbone interact. energy: -1.352 local terms energy: -153.020916 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -347.721429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.721429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.721429 (E_RNA) where: Base-Base interactions energy: -221.984 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.917 local terms energy: -124.820794 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -11.851 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: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -323.010220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.010220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.010220 (E_RNA) where: Base-Base interactions energy: -212.437 where: short stacking energy: -101.210 Base-Backbone interact. energy: 4.478 local terms energy: -115.051466 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -12.879 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -215.930759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.930759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.930759 (E_RNA) where: Base-Base interactions energy: -105.405 where: short stacking energy: -57.845 Base-Backbone interact. energy: -1.267 local terms energy: -109.258256 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -14.886 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -153.206122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.206122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.206122 (E_RNA) where: Base-Base interactions energy: -48.312 where: short stacking energy: -43.169 Base-Backbone interact. energy: 1.174 local terms energy: -106.068291 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: 2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -601.476976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.476976 (E_RNA) where: Base-Base interactions energy: -411.570 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.554 local terms energy: -189.353344 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -576.908686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908686 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -173.805 Base-Backbone interact. energy: -1.738 local terms energy: -178.777898 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -46.169 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -530.734417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.734417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.734417 (E_RNA) where: Base-Base interactions energy: -361.480 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.651 local terms energy: -168.603297 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -476.339349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.339349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.339349 (E_RNA) where: Base-Base interactions energy: -305.117 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.108 local terms energy: -171.114872 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -489.771085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.771085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.771085 (E_RNA) where: Base-Base interactions energy: -322.699 where: short stacking energy: -153.313 Base-Backbone interact. energy: 1.056 local terms energy: -168.128716 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -456.262453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.262453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262453 (E_RNA) where: Base-Base interactions energy: -293.833 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.741 local terms energy: -161.688094 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -352.274485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.274485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.274485 (E_RNA) where: Base-Base interactions energy: -213.696 where: short stacking energy: -101.204 Base-Backbone interact. energy: -0.463 local terms energy: -138.115689 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -15.269 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -347.654699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.654699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.654699 (E_RNA) where: Base-Base interactions energy: -212.069 where: short stacking energy: -114.889 Base-Backbone interact. energy: 0.008 local terms energy: -135.593980 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -251.022712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.022712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.022712 (E_RNA) where: Base-Base interactions energy: -130.081 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.282 local terms energy: -120.659439 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -189.900604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.900604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.900604 (E_RNA) where: Base-Base interactions energy: -73.901 where: short stacking energy: -66.514 Base-Backbone interact. energy: -0.212 local terms energy: -115.787106 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -593.778053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.778053 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.235 local terms energy: -174.116669 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -564.935803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935803 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -157.306 Base-Backbone interact. energy: -2.918 local terms energy: -184.387605 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -528.503075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.503075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.503075 (E_RNA) where: Base-Base interactions energy: -359.535 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.194 local terms energy: -168.773437 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -466.442902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.442902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.442902 (E_RNA) where: Base-Base interactions energy: -301.475 where: short stacking energy: -139.688 Base-Backbone interact. energy: 0.700 local terms energy: -165.667568 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -475.465866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.465866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.465866 (E_RNA) where: Base-Base interactions energy: -314.842 where: short stacking energy: -135.234 Base-Backbone interact. energy: -0.031 local terms energy: -160.592980 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -485.692520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.692520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.692520 (E_RNA) where: Base-Base interactions energy: -340.510 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.900 local terms energy: -144.282798 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -336.330264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.330264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.330264 (E_RNA) where: Base-Base interactions energy: -195.118 where: short stacking energy: -98.340 Base-Backbone interact. energy: -2.351 local terms energy: -138.861743 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -24.751 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -324.265222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.265222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.265222 (E_RNA) where: Base-Base interactions energy: -202.506 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.745 local terms energy: -121.013901 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -17.803 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -300.519510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.519510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.519510 (E_RNA) where: Base-Base interactions energy: -190.974 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.361 local terms energy: -109.184284 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 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: -62.174 where: short stacking energy: -45.880 Base-Backbone interact. energy: -0.081 local terms energy: -101.471915 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: 1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -596.686409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686409 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -170.018 Base-Backbone interact. energy: -2.075 local terms energy: -179.001019 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -568.680715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680715 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.788 local terms energy: -181.318413 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -520.994310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.994310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.994310 (E_RNA) where: Base-Base interactions energy: -332.517 where: short stacking energy: -154.602 Base-Backbone interact. energy: -2.081 local terms energy: -186.396329 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -46.408 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -492.382171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.382171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.382171 (E_RNA) where: Base-Base interactions energy: -338.648 where: short stacking energy: -150.396 Base-Backbone interact. energy: -1.500 local terms energy: -152.234577 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -505.252533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.252533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.252533 (E_RNA) where: Base-Base interactions energy: -348.031 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.366 local terms energy: -156.855760 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -31.589 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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -450.891238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.891238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.891238 (E_RNA) where: Base-Base interactions energy: -303.569 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.453 local terms energy: -146.868969 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -332.009373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.009373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.009373 (E_RNA) where: Base-Base interactions energy: -198.541 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.609 local terms energy: -132.858838 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -308.254350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.254350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.254350 (E_RNA) where: Base-Base interactions energy: -197.576 where: short stacking energy: -98.996 Base-Backbone interact. energy: 1.215 local terms energy: -111.893503 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -308.888267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.888267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.888267 (E_RNA) where: Base-Base interactions energy: -175.577 where: short stacking energy: -81.430 Base-Backbone interact. energy: -1.494 local terms energy: -131.816711 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -149.420405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.420405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.420405 (E_RNA) where: Base-Base interactions energy: -53.866 where: short stacking energy: -53.866 Base-Backbone interact. energy: 1.087 local terms energy: -96.641909 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -606.061496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.061496 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.666 local terms energy: -183.371921 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -40.966 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -569.523092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.523092 (E_RNA) where: Base-Base interactions energy: -387.558 where: short stacking energy: -170.371 Base-Backbone interact. energy: -1.813 local terms energy: -180.152581 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -522.598184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598184 (E_RNA) where: Base-Base interactions energy: -346.495 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.776 local terms energy: -175.327296 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -457.213317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.213317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.213317 (E_RNA) where: Base-Base interactions energy: -299.597 where: short stacking energy: -140.968 Base-Backbone interact. energy: 0.743 local terms energy: -158.359445 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -479.318074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.318074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.318074 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.587 local terms energy: -165.548723 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -470.496693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.496693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.496693 (E_RNA) where: Base-Base interactions energy: -317.890 where: short stacking energy: -137.934 Base-Backbone interact. energy: -1.083 local terms energy: -151.523067 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -344.143272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.143272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.143272 (E_RNA) where: Base-Base interactions energy: -205.766 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.098 local terms energy: -138.278573 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -22.404 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: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -321.673747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.673747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.673747 (E_RNA) where: Base-Base interactions energy: -208.549 where: short stacking energy: -98.504 Base-Backbone interact. energy: 0.224 local terms energy: -113.348721 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -248.174398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.174398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.174398 (E_RNA) where: Base-Base interactions energy: -130.966 where: short stacking energy: -79.063 Base-Backbone interact. energy: 0.889 local terms energy: -118.097974 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -13.660 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -164.726495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.726495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.726495 (E_RNA) where: Base-Base interactions energy: -62.719 where: short stacking energy: -49.394 Base-Backbone interact. energy: 0.755 local terms energy: -102.762989 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: 6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -609.913664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913664 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -190.365 Base-Backbone interact. energy: -1.914 local terms energy: -190.771720 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -543.596867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.596867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.596867 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.241 local terms energy: -184.361432 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -533.457672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.457672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.457672 (E_RNA) where: Base-Base interactions energy: -361.691 where: short stacking energy: -152.527 Base-Backbone interact. energy: -1.125 local terms energy: -170.642065 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -480.223820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.223820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.223820 (E_RNA) where: Base-Base interactions energy: -320.154 where: short stacking energy: -144.864 Base-Backbone interact. energy: -0.117 local terms energy: -159.952618 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -452.989104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.989104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.989104 (E_RNA) where: Base-Base interactions energy: -296.050 where: short stacking energy: -128.788 Base-Backbone interact. energy: -1.214 local terms energy: -155.725409 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -461.802333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.802333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.802333 (E_RNA) where: Base-Base interactions energy: -294.261 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.267 local terms energy: -167.273645 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -341.552707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.552707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.552707 (E_RNA) where: Base-Base interactions energy: -206.316 where: short stacking energy: -99.249 Base-Backbone interact. energy: 0.574 local terms energy: -135.811086 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -337.404795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.404795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.404795 (E_RNA) where: Base-Base interactions energy: -184.509 where: short stacking energy: -88.165 Base-Backbone interact. energy: -1.003 local terms energy: -151.892553 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -258.296695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.296695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.296695 (E_RNA) where: Base-Base interactions energy: -154.440 where: short stacking energy: -67.544 Base-Backbone interact. energy: -0.571 local terms energy: -103.286072 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -158.297645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.297645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.297645 (E_RNA) where: Base-Base interactions energy: -50.658 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.533 local terms energy: -107.106574 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -599.660017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.660017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660017 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -180.094 Base-Backbone interact. energy: -2.139 local terms energy: -178.365583 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -548.016176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.016176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.016176 (E_RNA) where: Base-Base interactions energy: -360.671 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.081 local terms energy: -187.264450 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -538.243938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.243938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.243938 (E_RNA) where: Base-Base interactions energy: -356.186 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.921 local terms energy: -181.136493 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -503.951010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.951010 (E_RNA) where: Base-Base interactions energy: -332.999 where: short stacking energy: -176.996 Base-Backbone interact. energy: -0.550 local terms energy: -170.402338 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -45.995 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -460.994243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.994243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.994243 (E_RNA) where: Base-Base interactions energy: -309.266 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.317 local terms energy: -151.410718 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -448.502680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.502680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.502680 (E_RNA) where: Base-Base interactions energy: -300.271 where: short stacking energy: -140.290 Base-Backbone interact. energy: 0.424 local terms energy: -148.656167 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -368.943966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.943966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.943966 (E_RNA) where: Base-Base interactions energy: -227.860 where: short stacking energy: -100.859 Base-Backbone interact. energy: -1.781 local terms energy: -139.302713 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -365.688684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.688684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.688684 (E_RNA) where: Base-Base interactions energy: -239.924 where: short stacking energy: -97.277 Base-Backbone interact. energy: -0.637 local terms energy: -125.128114 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -257.148859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.148859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.148859 (E_RNA) where: Base-Base interactions energy: -137.107 where: short stacking energy: -75.831 Base-Backbone interact. energy: 2.207 local terms energy: -122.249017 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -184.815485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.815485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.815485 (E_RNA) where: Base-Base interactions energy: -68.317 where: short stacking energy: -56.989 Base-Backbone interact. energy: -1.123 local terms energy: -115.375541 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -584.135795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.135795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.135795 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -172.550 Base-Backbone interact. energy: 0.366 local terms energy: -176.538465 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -563.465411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465411 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -161.896 Base-Backbone interact. energy: 0.398 local terms energy: -185.908972 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -44.028 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -543.313564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.313564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.313564 (E_RNA) where: Base-Base interactions energy: -351.059 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.006 local terms energy: -192.248997 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -487.722972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.722972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722972 (E_RNA) where: Base-Base interactions energy: -313.695 where: short stacking energy: -165.737 Base-Backbone interact. energy: 0.710 local terms energy: -174.738113 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -492.875993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.875993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.875993 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -150.987 Base-Backbone interact. energy: -1.051 local terms energy: -170.036372 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.417 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -435.153610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.153610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.153610 (E_RNA) where: Base-Base interactions energy: -282.545 where: short stacking energy: -123.711 Base-Backbone interact. energy: 0.861 local terms energy: -153.469676 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -28.401 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -361.639664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.639664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.639664 (E_RNA) where: Base-Base interactions energy: -219.536 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.462 local terms energy: -141.641640 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -22.568 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -408.601992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.601992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.601992 (E_RNA) where: Base-Base interactions energy: -273.589 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.256 local terms energy: -134.757299 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -257.495276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.495276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.495276 (E_RNA) where: Base-Base interactions energy: -128.667 where: short stacking energy: -67.328 Base-Backbone interact. energy: 0.092 local terms energy: -128.920314 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -158.727400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.727400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.727400 (E_RNA) where: Base-Base interactions energy: -68.390 where: short stacking energy: -61.273 Base-Backbone interact. energy: 1.863 local terms energy: -92.199786 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.691 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -598.733752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733752 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -182.832 Base-Backbone interact. energy: -1.692 local terms energy: -185.724042 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -562.257826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.257826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257826 (E_RNA) where: Base-Base interactions energy: -382.573 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.781 local terms energy: -178.903569 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.278 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -526.812174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.812174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.812174 (E_RNA) where: Base-Base interactions energy: -355.150 where: short stacking energy: -156.603 Base-Backbone interact. energy: -1.192 local terms energy: -170.470763 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -468.405321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.405321 (E_RNA) where: Base-Base interactions energy: -299.225 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.330 local terms energy: -168.850037 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -442.607463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.607463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.607463 (E_RNA) where: Base-Base interactions energy: -296.811 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.106 local terms energy: -145.690552 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -31.570 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -450.697314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.697314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.697314 (E_RNA) where: Base-Base interactions energy: -293.634 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.318 local terms energy: -156.745992 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -36.889 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -405.261220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.261220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.261220 (E_RNA) where: Base-Base interactions energy: -275.334 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.547 local terms energy: -129.380236 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -343.425242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.425242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.425242 (E_RNA) where: Base-Base interactions energy: -210.771 where: short stacking energy: -108.090 Base-Backbone interact. energy: -1.171 local terms energy: -131.483125 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -266.254651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.254651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.254651 (E_RNA) where: Base-Base interactions energy: -135.708 where: short stacking energy: -87.895 Base-Backbone interact. energy: -0.518 local terms energy: -130.028373 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -13.370 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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -170.071165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.071165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.071165 (E_RNA) where: Base-Base interactions energy: -66.138 where: short stacking energy: -58.095 Base-Backbone interact. energy: 0.191 local terms energy: -104.124403 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -561.927032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927032 (E_RNA) where: Base-Base interactions energy: -380.043 where: short stacking energy: -171.841 Base-Backbone interact. energy: -1.737 local terms energy: -180.146949 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -571.411313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.411313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411313 (E_RNA) where: Base-Base interactions energy: -383.399 where: short stacking energy: -175.651 Base-Backbone interact. energy: -2.801 local terms energy: -185.210982 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.128 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -544.790210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.790210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790210 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.274 local terms energy: -180.697247 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -39.284 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -474.063352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.063352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.063352 (E_RNA) where: Base-Base interactions energy: -302.978 where: short stacking energy: -147.040 Base-Backbone interact. energy: -1.257 local terms energy: -169.828426 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -444.597197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.597197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.597197 (E_RNA) where: Base-Base interactions energy: -308.051 where: short stacking energy: -148.289 Base-Backbone interact. energy: 0.481 local terms energy: -137.027913 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -471.832445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.832445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.832445 (E_RNA) where: Base-Base interactions energy: -304.939 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.556 local terms energy: -166.338044 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -395.851128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.851128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.851128 (E_RNA) where: Base-Base interactions energy: -246.433 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.485 local terms energy: -148.932843 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -313.984248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.984248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.984248 (E_RNA) where: Base-Base interactions energy: -168.281 where: short stacking energy: -94.899 Base-Backbone interact. energy: -0.991 local terms energy: -144.712737 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -252.353420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.353420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.353420 (E_RNA) where: Base-Base interactions energy: -143.939 where: short stacking energy: -72.911 Base-Backbone interact. energy: -0.601 local terms energy: -107.812987 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -166.367341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.367341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.367341 (E_RNA) where: Base-Base interactions energy: -55.598 where: short stacking energy: -46.113 Base-Backbone interact. energy: 3.123 local terms energy: -113.892008 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: 1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -598.590455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.590455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590455 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.046 local terms energy: -183.773035 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -585.502388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.502388 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -180.567 Base-Backbone interact. energy: -3.344 local terms energy: -190.250306 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -523.502636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.502636 (E_RNA) where: Base-Base interactions energy: -348.840 where: short stacking energy: -170.502 Base-Backbone interact. energy: -1.597 local terms energy: -173.065577 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -493.362176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.362176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.362176 (E_RNA) where: Base-Base interactions energy: -304.576 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.814 local terms energy: -187.972770 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -34.732 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -461.799978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.799978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.799978 (E_RNA) where: Base-Base interactions energy: -308.536 where: short stacking energy: -143.825 Base-Backbone interact. energy: 0.213 local terms energy: -153.477199 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -446.819298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.819298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.819298 (E_RNA) where: Base-Base interactions energy: -306.918 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.803 local terms energy: -139.098597 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -420.342508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.342508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.342508 (E_RNA) where: Base-Base interactions energy: -263.126 where: short stacking energy: -123.753 Base-Backbone interact. energy: -0.302 local terms energy: -156.914931 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -299.162481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.162481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.162481 (E_RNA) where: Base-Base interactions energy: -183.941 where: short stacking energy: -81.526 Base-Backbone interact. energy: -1.465 local terms energy: -113.757138 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -14.819 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -245.001871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.001871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.001871 (E_RNA) where: Base-Base interactions energy: -127.224 where: short stacking energy: -79.261 Base-Backbone interact. energy: -1.421 local terms energy: -116.357317 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -4.970 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -161.390170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.390170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.390170 (E_RNA) where: Base-Base interactions energy: -52.727 where: short stacking energy: -49.198 Base-Backbone interact. energy: -0.553 local terms energy: -108.109886 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -597.645659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.645659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645659 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -172.970 Base-Backbone interact. energy: -1.217 local terms energy: -180.983214 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -30.227 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: 213 Temperature: 0.950000 Total energy: -574.062743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062743 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -169.745 Base-Backbone interact. energy: -1.549 local terms energy: -183.884532 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -527.536701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.536701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.536701 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.490 local terms energy: -187.826286 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -479.007598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.007598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.007598 (E_RNA) where: Base-Base interactions energy: -312.232 where: short stacking energy: -162.834 Base-Backbone interact. energy: 0.426 local terms energy: -167.201552 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -44.536 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -472.665660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.665660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.665660 (E_RNA) where: Base-Base interactions energy: -303.534 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.213 local terms energy: -168.918716 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -34.682 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: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -453.094678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.094678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.094678 (E_RNA) where: Base-Base interactions energy: -297.636 where: short stacking energy: -123.386 Base-Backbone interact. energy: 0.070 local terms energy: -155.528588 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -17.428 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: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -415.142090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.142090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.142090 (E_RNA) where: Base-Base interactions energy: -279.393 where: short stacking energy: -121.728 Base-Backbone interact. energy: 0.171 local terms energy: -135.920634 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -263.278364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.278364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.278364 (E_RNA) where: Base-Base interactions energy: -150.418 where: short stacking energy: -78.597 Base-Backbone interact. energy: -1.954 local terms energy: -110.906747 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -238.373224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.373224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.373224 (E_RNA) where: Base-Base interactions energy: -118.884 where: short stacking energy: -75.553 Base-Backbone interact. energy: 0.005 local terms energy: -119.494299 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -175.175944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.175944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.175944 (E_RNA) where: Base-Base interactions energy: -79.572 where: short stacking energy: -69.793 Base-Backbone interact. energy: -0.711 local terms energy: -94.893196 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -2.361 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -587.988650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988650 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -165.237 Base-Backbone interact. energy: -1.594 local terms energy: -188.835286 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -591.319531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.319531 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -155.650 Base-Backbone interact. energy: -1.570 local terms energy: -173.552256 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -42.500 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -520.631768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.631768 (E_RNA) where: Base-Base interactions energy: -344.577 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.966 local terms energy: -175.088545 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -470.319707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.319707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.319707 (E_RNA) where: Base-Base interactions energy: -300.864 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.569 local terms energy: -167.885803 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -445.539668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.539668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.539668 (E_RNA) where: Base-Base interactions energy: -284.279 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.809 local terms energy: -160.451807 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -441.054232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.054232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.054232 (E_RNA) where: Base-Base interactions energy: -292.493 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.720 local terms energy: -147.841189 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -410.637180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.637180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.637180 (E_RNA) where: Base-Base interactions energy: -276.557 where: short stacking energy: -106.223 Base-Backbone interact. energy: -2.012 local terms energy: -132.068358 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -19.580 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -294.199627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.199627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.199627 (E_RNA) where: Base-Base interactions energy: -168.980 where: short stacking energy: -75.413 Base-Backbone interact. energy: -1.270 local terms energy: -123.949512 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -211.482277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.482277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.482277 (E_RNA) where: Base-Base interactions energy: -104.892 where: short stacking energy: -50.646 Base-Backbone interact. energy: -0.514 local terms energy: -106.076091 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: 2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -177.163313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.163313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.163313 (E_RNA) where: Base-Base interactions energy: -70.319 where: short stacking energy: -52.642 Base-Backbone interact. energy: 0.311 local terms energy: -107.156169 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: 2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -576.523396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523396 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -163.958 Base-Backbone interact. energy: -1.504 local terms energy: -190.586596 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -44.812 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -584.366186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366186 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -179.016 Base-Backbone interact. energy: -0.870 local terms energy: -184.939143 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -521.160591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.160591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160591 (E_RNA) where: Base-Base interactions energy: -342.175 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.453 local terms energy: -178.532870 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -44.922 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: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -510.535325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.535325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.535325 (E_RNA) where: Base-Base interactions energy: -332.696 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.767 local terms energy: -177.072457 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -478.791060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.791060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.791060 (E_RNA) where: Base-Base interactions energy: -313.994 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.420 local terms energy: -164.377357 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -32.442 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: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -430.105330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.105330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.105330 (E_RNA) where: Base-Base interactions energy: -280.819 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.997 local terms energy: -148.289159 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -22.963 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -401.747956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.747956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.747956 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -99.367 Base-Backbone interact. energy: 2.904 local terms energy: -145.138568 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -275.133147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.133147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.133147 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -81.924 Base-Backbone interact. energy: -1.037 local terms energy: -113.712713 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -8.147 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -213.182454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.182454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.182454 (E_RNA) where: Base-Base interactions energy: -113.093 where: short stacking energy: -78.488 Base-Backbone interact. energy: -1.373 local terms energy: -98.716957 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -166.597010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.597010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.597010 (E_RNA) where: Base-Base interactions energy: -60.073 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.989 local terms energy: -105.535619 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -12.584 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: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -584.852124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.852124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852124 (E_RNA) where: Base-Base interactions energy: -402.718 where: short stacking energy: -168.244 Base-Backbone interact. energy: -2.006 local terms energy: -180.128224 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -40.900 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -582.749747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.749747 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -168.475 Base-Backbone interact. energy: -2.548 local terms energy: -191.222776 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -525.196756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.196756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.196756 (E_RNA) where: Base-Base interactions energy: -348.482 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.614 local terms energy: -176.100607 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -477.553243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.553243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553243 (E_RNA) where: Base-Base interactions energy: -296.326 where: short stacking energy: -145.203 Base-Backbone interact. energy: -1.055 local terms energy: -180.172707 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -43.012 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -481.642253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.642253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.642253 (E_RNA) where: Base-Base interactions energy: -325.766 where: short stacking energy: -148.649 Base-Backbone interact. energy: 0.067 local terms energy: -155.942634 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -414.322070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.322070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.322070 (E_RNA) where: Base-Base interactions energy: -280.064 where: short stacking energy: -124.213 Base-Backbone interact. energy: -0.437 local terms energy: -133.821000 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -409.854215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.854215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.854215 (E_RNA) where: Base-Base interactions energy: -270.984 where: short stacking energy: -113.593 Base-Backbone interact. energy: -2.417 local terms energy: -136.453657 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -239.420284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.420284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.420284 (E_RNA) where: Base-Base interactions energy: -136.539 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.407 local terms energy: -102.474399 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -179.977590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.977590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.977590 (E_RNA) where: Base-Base interactions energy: -69.187 where: short stacking energy: -53.652 Base-Backbone interact. energy: 4.430 local terms energy: -115.220657 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.423 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -173.767197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.767197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.767197 (E_RNA) where: Base-Base interactions energy: -72.776 where: short stacking energy: -67.562 Base-Backbone interact. energy: 6.141 local terms energy: -107.132063 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: 2.755 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -593.891153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891153 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -167.126 Base-Backbone interact. energy: -1.477 local terms energy: -184.142684 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -47.006 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -583.771977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771977 (E_RNA) where: Base-Base interactions energy: -392.732 where: short stacking energy: -180.525 Base-Backbone interact. energy: -1.917 local terms energy: -189.123261 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -52.905 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: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -534.049461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.049461 (E_RNA) where: Base-Base interactions energy: -349.497 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.237 local terms energy: -184.314743 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -508.636770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.636770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.636770 (E_RNA) where: Base-Base interactions energy: -342.720 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.771 local terms energy: -165.145000 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -475.079852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.079852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.079852 (E_RNA) where: Base-Base interactions energy: -310.838 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.518 local terms energy: -163.723562 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -421.601951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.601951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.601951 (E_RNA) where: Base-Base interactions energy: -291.362 where: short stacking energy: -121.623 Base-Backbone interact. energy: -2.997 local terms energy: -127.242432 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -402.074468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.074468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.074468 (E_RNA) where: Base-Base interactions energy: -251.380 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.708 local terms energy: -149.986486 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -248.062840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.062840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.062840 (E_RNA) where: Base-Base interactions energy: -136.240 where: short stacking energy: -94.618 Base-Backbone interact. energy: -0.732 local terms energy: -111.090539 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -18.201 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -248.638974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.638974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.638974 (E_RNA) where: Base-Base interactions energy: -110.011 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.311 local terms energy: -138.316659 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -189.838024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.838024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.838024 (E_RNA) where: Base-Base interactions energy: -77.476 where: short stacking energy: -64.750 Base-Backbone interact. energy: 1.417 local terms energy: -113.778900 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -590.948298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948298 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -156.345 Base-Backbone interact. energy: 0.118 local terms energy: -194.754785 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -580.057882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057882 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.314 local terms energy: -180.028937 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -527.386154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.386154 (E_RNA) where: Base-Base interactions energy: -342.430 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.733 local terms energy: -184.223041 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -503.133891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.133891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133891 (E_RNA) where: Base-Base interactions energy: -336.208 where: short stacking energy: -153.660 Base-Backbone interact. energy: -1.281 local terms energy: -165.644441 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -37.480 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -483.059932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.059932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059932 (E_RNA) where: Base-Base interactions energy: -314.475 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.154 local terms energy: -168.430454 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -421.250594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.250594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.250594 (E_RNA) where: Base-Base interactions energy: -266.253 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.296 local terms energy: -154.701081 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -17.544 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -285.574952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.574952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.574952 (E_RNA) where: Base-Base interactions energy: -160.252 where: short stacking energy: -90.161 Base-Backbone interact. energy: 0.111 local terms energy: -125.433202 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -414.456960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.456960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.456960 (E_RNA) where: Base-Base interactions energy: -275.768 where: short stacking energy: -123.225 Base-Backbone interact. energy: 1.305 local terms energy: -139.993953 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -196.348731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.348731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.348731 (E_RNA) where: Base-Base interactions energy: -91.023 where: short stacking energy: -54.608 Base-Backbone interact. energy: -1.647 local terms energy: -103.677800 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: 2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -167.774300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.774300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.774300 (E_RNA) where: Base-Base interactions energy: -49.930 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.428 local terms energy: -117.415960 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -587.414904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414904 (E_RNA) where: Base-Base interactions energy: -397.258 where: short stacking energy: -175.570 Base-Backbone interact. energy: -1.900 local terms energy: -188.257115 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -589.769338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.769338 (E_RNA) where: Base-Base interactions energy: -407.499 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.313 local terms energy: -181.956625 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -540.911225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.911225 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.888 local terms energy: -176.909673 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -493.465333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.465333 (E_RNA) where: Base-Base interactions energy: -316.384 where: short stacking energy: -156.221 Base-Backbone interact. energy: 0.189 local terms energy: -177.270406 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -42.031 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -471.339973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.339973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.339973 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.242 local terms energy: -159.501049 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -426.188909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.188909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.188909 (E_RNA) where: Base-Base interactions energy: -277.388 where: short stacking energy: -121.342 Base-Backbone interact. energy: -1.486 local terms energy: -147.314575 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -300.699536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.699536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.699536 (E_RNA) where: Base-Base interactions energy: -159.725 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.537 local terms energy: -140.437917 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -410.499881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.499881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.499881 (E_RNA) where: Base-Base interactions energy: -265.823 where: short stacking energy: -120.943 Base-Backbone interact. energy: -0.958 local terms energy: -143.718823 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -185.932902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.932902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.932902 (E_RNA) where: Base-Base interactions energy: -70.337 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.658 local terms energy: -114.938261 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -12.794 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -177.768769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.768769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.768769 (E_RNA) where: Base-Base interactions energy: -54.755 where: short stacking energy: -45.239 Base-Backbone interact. energy: 0.048 local terms energy: -123.062637 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -19.203 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.517121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.517121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.517121 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -177.440 Base-Backbone interact. energy: -0.962 local terms energy: -181.556681 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -587.657229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.657229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.657229 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -174.402 Base-Backbone interact. energy: -1.516 local terms energy: -186.166079 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -528.919462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.919462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.919462 (E_RNA) where: Base-Base interactions energy: -347.039 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.612 local terms energy: -181.268235 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -498.234783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.234783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.234783 (E_RNA) where: Base-Base interactions energy: -342.321 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.417 local terms energy: -155.497726 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.362 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: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -443.827321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.827321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.827321 (E_RNA) where: Base-Base interactions energy: -284.370 where: short stacking energy: -120.815 Base-Backbone interact. energy: -1.050 local terms energy: -158.407631 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -459.069087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.069087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.069087 (E_RNA) where: Base-Base interactions energy: -304.892 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.306 local terms energy: -153.870800 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -426.026899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.026899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.026899 (E_RNA) where: Base-Base interactions energy: -276.649 where: short stacking energy: -122.013 Base-Backbone interact. energy: 0.617 local terms energy: -149.994863 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -29.448 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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -275.478354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.478354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.478354 (E_RNA) where: Base-Base interactions energy: -154.135 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.430 local terms energy: -120.913311 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -189.995721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.995721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.995721 (E_RNA) where: Base-Base interactions energy: -79.602 where: short stacking energy: -74.007 Base-Backbone interact. energy: -0.288 local terms energy: -110.105152 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -14.696 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -153.680139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.680139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.680139 (E_RNA) where: Base-Base interactions energy: -44.859 where: short stacking energy: -44.859 Base-Backbone interact. energy: -1.183 local terms energy: -107.638245 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -614.115369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.115369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.115369 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -166.871 Base-Backbone interact. energy: -1.993 local terms energy: -182.781934 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -28.020 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -594.570636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.570636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570636 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.069 local terms energy: -189.073562 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -552.352230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.352230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352230 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.016 local terms energy: -181.468543 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -492.431836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.431836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.431836 (E_RNA) where: Base-Base interactions energy: -317.331 where: short stacking energy: -140.073 Base-Backbone interact. energy: -1.748 local terms energy: -173.353158 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -454.724943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.724943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.724943 (E_RNA) where: Base-Base interactions energy: -290.918 where: short stacking energy: -117.319 Base-Backbone interact. energy: 0.244 local terms energy: -164.050932 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -434.082017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.082017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.082017 (E_RNA) where: Base-Base interactions energy: -273.206 where: short stacking energy: -130.128 Base-Backbone interact. energy: -0.601 local terms energy: -160.274767 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -34.133 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -452.751111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.751111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.751111 (E_RNA) where: Base-Base interactions energy: -291.723 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.343 local terms energy: -160.685419 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -35.339 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: 221 Temperature: 1.250000 Total energy: -261.031041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.031041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.031041 (E_RNA) where: Base-Base interactions energy: -134.391 where: short stacking energy: -74.023 Base-Backbone interact. energy: -0.869 local terms energy: -125.770994 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -181.204605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.204605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.204605 (E_RNA) where: Base-Base interactions energy: -67.470 where: short stacking energy: -62.730 Base-Backbone interact. energy: 0.719 local terms energy: -114.453044 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -157.178445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.178445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.178445 (E_RNA) where: Base-Base interactions energy: -57.145 where: short stacking energy: -51.233 Base-Backbone interact. energy: 0.479 local terms energy: -100.513070 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: 5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -586.667797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667797 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -168.778 Base-Backbone interact. energy: -1.338 local terms energy: -191.923335 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -587.389614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389614 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.260 local terms energy: -176.240515 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -567.876183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.876183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.876183 (E_RNA) where: Base-Base interactions energy: -377.532 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.045 local terms energy: -190.299652 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -485.440643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.440643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.440643 (E_RNA) where: Base-Base interactions energy: -323.658 where: short stacking energy: -137.518 Base-Backbone interact. energy: 0.286 local terms energy: -162.068512 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -450.885335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.885335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.885335 (E_RNA) where: Base-Base interactions energy: -288.838 where: short stacking energy: -132.009 Base-Backbone interact. energy: -1.668 local terms energy: -160.378997 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -28.791 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -426.557080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.557080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.557080 (E_RNA) where: Base-Base interactions energy: -270.272 where: short stacking energy: -120.714 Base-Backbone interact. energy: -1.539 local terms energy: -154.746478 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -417.150782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.150782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.150782 (E_RNA) where: Base-Base interactions energy: -267.500 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.894 local terms energy: -148.756214 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -280.773637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.773637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.773637 (E_RNA) where: Base-Base interactions energy: -152.361 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.221 local terms energy: -128.191533 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -182.518360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.518360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.518360 (E_RNA) where: Base-Base interactions energy: -71.311 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.393 local terms energy: -110.813678 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -169.704019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.704019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.704019 (E_RNA) where: Base-Base interactions energy: -69.180 where: short stacking energy: -65.310 Base-Backbone interact. energy: 4.012 local terms energy: -104.535321 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -581.894590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.894590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894590 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -175.780 Base-Backbone interact. energy: 0.215 local terms energy: -186.281779 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.816184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816184 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -174.409 Base-Backbone interact. energy: -1.033 local terms energy: -175.065311 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -571.868994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.868994 (E_RNA) where: Base-Base interactions energy: -384.034 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.173 local terms energy: -187.661927 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -55.452 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -462.578486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.578486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.578486 (E_RNA) where: Base-Base interactions energy: -315.710 where: short stacking energy: -124.156 Base-Backbone interact. energy: -0.689 local terms energy: -146.180259 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -483.471429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.471429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.471429 (E_RNA) where: Base-Base interactions energy: -328.231 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.314 local terms energy: -154.926668 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -18.641 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -457.593476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.593476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.593476 (E_RNA) where: Base-Base interactions energy: -295.146 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.391 local terms energy: -162.057093 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -381.323408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.323408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.323408 (E_RNA) where: Base-Base interactions energy: -231.644 where: short stacking energy: -118.879 Base-Backbone interact. energy: -0.196 local terms energy: -149.483287 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -328.487820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.487820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.487820 (E_RNA) where: Base-Base interactions energy: -194.556 where: short stacking energy: -100.368 Base-Backbone interact. energy: -1.133 local terms energy: -132.798527 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -178.657887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.657887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.657887 (E_RNA) where: Base-Base interactions energy: -69.025 where: short stacking energy: -56.696 Base-Backbone interact. energy: -0.228 local terms energy: -109.404896 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -15.191 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -167.547479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.547479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.547479 (E_RNA) where: Base-Base interactions energy: -61.551 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.723 local terms energy: -105.273421 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -10.818 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: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -598.907064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.907064 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -171.300 Base-Backbone interact. energy: -1.177 local terms energy: -177.561547 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -579.167061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.167061 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -172.001 Base-Backbone interact. energy: -1.721 local terms energy: -166.263049 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -563.904944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.904944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.904944 (E_RNA) where: Base-Base interactions energy: -378.910 where: short stacking energy: -187.066 Base-Backbone interact. energy: -0.438 local terms energy: -184.556963 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -52.791 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -465.629255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.629255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.629255 (E_RNA) where: Base-Base interactions energy: -298.566 where: short stacking energy: -126.962 Base-Backbone interact. energy: 1.396 local terms energy: -168.458776 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -466.941343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.941343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.941343 (E_RNA) where: Base-Base interactions energy: -312.000 where: short stacking energy: -147.382 Base-Backbone interact. energy: 0.776 local terms energy: -155.717284 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -449.111575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.111575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.111575 (E_RNA) where: Base-Base interactions energy: -292.780 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.841 local terms energy: -155.490106 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -345.913298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.913298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.913298 (E_RNA) where: Base-Base interactions energy: -203.453 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.924 local terms energy: -141.536148 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -20.535 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: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -351.114955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.114955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.114955 (E_RNA) where: Base-Base interactions energy: -223.465 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.480 local terms energy: -127.169600 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -176.926526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.926526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.926526 (E_RNA) where: Base-Base interactions energy: -73.025 where: short stacking energy: -55.934 Base-Backbone interact. energy: -1.255 local terms energy: -102.646562 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -158.414611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.414611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.414611 (E_RNA) where: Base-Base interactions energy: -56.587 where: short stacking energy: -48.627 Base-Backbone interact. energy: -0.070 local terms energy: -101.758159 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: 7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -612.152692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.152692 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -176.284 Base-Backbone interact. energy: -0.364 local terms energy: -189.645676 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -587.848409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.848409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848409 (E_RNA) where: Base-Base interactions energy: -400.011 where: short stacking energy: -185.568 Base-Backbone interact. energy: -1.259 local terms energy: -186.578617 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.646 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -538.704303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.704303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.704303 (E_RNA) where: Base-Base interactions energy: -348.531 where: short stacking energy: -160.063 Base-Backbone interact. energy: -1.578 local terms energy: -188.595706 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -488.646013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.646013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.646013 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -146.935 Base-Backbone interact. energy: 0.283 local terms energy: -164.918961 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -451.945671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.945671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.945671 (E_RNA) where: Base-Base interactions energy: -297.811 where: short stacking energy: -140.662 Base-Backbone interact. energy: -1.007 local terms energy: -153.127739 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -468.496279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.496279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.496279 (E_RNA) where: Base-Base interactions energy: -309.825 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.782 local terms energy: -157.888971 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -337.580499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.580499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.580499 (E_RNA) where: Base-Base interactions energy: -204.057 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.126 local terms energy: -133.397870 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -360.250295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.250295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.250295 (E_RNA) where: Base-Base interactions energy: -225.139 where: short stacking energy: -102.406 Base-Backbone interact. energy: -0.766 local terms energy: -134.345297 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.039 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -170.914366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.914366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.914366 (E_RNA) where: Base-Base interactions energy: -73.940 where: short stacking energy: -66.986 Base-Backbone interact. energy: 1.667 local terms energy: -98.641144 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -1.962 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -172.411450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.411450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.411450 (E_RNA) where: Base-Base interactions energy: -56.260 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.330 local terms energy: -115.820906 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -600.808318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808318 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.585 local terms energy: -188.468237 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -585.313383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313383 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -174.851 Base-Backbone interact. energy: -1.075 local terms energy: -192.108507 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -543.601415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601415 (E_RNA) where: Base-Base interactions energy: -362.911 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.358 local terms energy: -180.333049 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.472 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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -458.976581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.976581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.976581 (E_RNA) where: Base-Base interactions energy: -291.566 where: short stacking energy: -139.630 Base-Backbone interact. energy: 0.598 local terms energy: -168.008573 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -478.410992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.410992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.410992 (E_RNA) where: Base-Base interactions energy: -299.566 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.111 local terms energy: -178.733778 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -434.250254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.250254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.250254 (E_RNA) where: Base-Base interactions energy: -280.401 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.575 local terms energy: -153.274057 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -356.919822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.919822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.919822 (E_RNA) where: Base-Base interactions energy: -211.844 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.564 local terms energy: -144.511018 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -306.078278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.078278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.078278 (E_RNA) where: Base-Base interactions energy: -166.747 where: short stacking energy: -94.734 Base-Backbone interact. energy: 3.078 local terms energy: -142.408922 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -176.548672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.548672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.548672 (E_RNA) where: Base-Base interactions energy: -73.023 where: short stacking energy: -63.519 Base-Backbone interact. energy: -0.717 local terms energy: -102.808508 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -14.005 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -164.958161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.958161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.958161 (E_RNA) where: Base-Base interactions energy: -54.184 where: short stacking energy: -44.267 Base-Backbone interact. energy: -0.848 local terms energy: -109.926860 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: 4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -596.241961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.241961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241961 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -164.900 Base-Backbone interact. energy: -1.190 local terms energy: -184.610288 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -592.517134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517134 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -181.251 Base-Backbone interact. energy: -0.712 local terms energy: -196.936242 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -540.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.527847 (E_RNA) where: Base-Base interactions energy: -360.989 where: short stacking energy: -163.076 Base-Backbone interact. energy: -1.487 local terms energy: -178.051869 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -463.103643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.103643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.103643 (E_RNA) where: Base-Base interactions energy: -320.369 where: short stacking energy: -152.279 Base-Backbone interact. energy: 2.320 local terms energy: -145.054418 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -29.169 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: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -455.147203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.147203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.147203 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -125.138 Base-Backbone interact. energy: -1.120 local terms energy: -140.050404 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -424.083397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.083397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.083397 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.510 local terms energy: -150.917467 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -366.550060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.550060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.550060 (E_RNA) where: Base-Base interactions energy: -211.732 where: short stacking energy: -105.975 Base-Backbone interact. energy: 0.699 local terms energy: -155.517035 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -329.367285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.367285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.367285 (E_RNA) where: Base-Base interactions energy: -199.860 where: short stacking energy: -86.641 Base-Backbone interact. energy: 0.768 local terms energy: -130.275055 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -176.151224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.151224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.151224 (E_RNA) where: Base-Base interactions energy: -61.880 where: short stacking energy: -53.920 Base-Backbone interact. energy: -0.459 local terms energy: -113.811775 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: 9.011 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -160.758953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.758953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.758953 (E_RNA) where: Base-Base interactions energy: -57.729 where: short stacking energy: -52.770 Base-Backbone interact. energy: 0.063 local terms energy: -103.093090 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: 9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.177311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.177311 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -169.121 Base-Backbone interact. energy: -1.377 local terms energy: -177.385882 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -551.458742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458742 (E_RNA) where: Base-Base interactions energy: -360.579 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.573 local terms energy: -190.306744 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.860 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: 228 Temperature: 1.000000 Total energy: -519.604492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.604492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.604492 (E_RNA) where: Base-Base interactions energy: -347.710 where: short stacking energy: -141.960 Base-Backbone interact. energy: -1.147 local terms energy: -170.746907 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -461.548170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.548170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.548170 (E_RNA) where: Base-Base interactions energy: -298.278 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.206 local terms energy: -163.063691 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -33.855 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: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -486.999588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.999588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.999588 (E_RNA) where: Base-Base interactions energy: -318.327 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.321 local terms energy: -168.351235 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -45.943 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -441.447436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.447436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.447436 (E_RNA) where: Base-Base interactions energy: -280.286 where: short stacking energy: -117.316 Base-Backbone interact. energy: 0.581 local terms energy: -161.743027 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -27.228 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -348.994852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.994852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994852 (E_RNA) where: Base-Base interactions energy: -226.140 where: short stacking energy: -98.513 Base-Backbone interact. energy: -1.250 local terms energy: -121.605663 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -20.268 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: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -326.432912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.432912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.432912 (E_RNA) where: Base-Base interactions energy: -204.315 where: short stacking energy: -114.459 Base-Backbone interact. energy: -1.602 local terms energy: -120.516616 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -163.189372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.189372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.189372 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -50.736 Base-Backbone interact. energy: 1.995 local terms energy: -109.288003 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: 4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -150.883024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.883024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.883024 (E_RNA) where: Base-Base interactions energy: -52.632 where: short stacking energy: -42.012 Base-Backbone interact. energy: 1.200 local terms energy: -99.451257 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.083184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083184 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -174.784 Base-Backbone interact. energy: -1.524 local terms energy: -185.202790 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.397 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -530.782409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.782409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.782409 (E_RNA) where: Base-Base interactions energy: -346.534 where: short stacking energy: -143.334 Base-Backbone interact. energy: -1.926 local terms energy: -182.322654 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -37.046 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: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -537.092256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.092256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.092256 (E_RNA) where: Base-Base interactions energy: -342.827 where: short stacking energy: -168.921 Base-Backbone interact. energy: -1.072 local terms energy: -193.192740 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -47.430 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -506.684369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.684369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684369 (E_RNA) where: Base-Base interactions energy: -323.613 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.713 local terms energy: -182.357730 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -52.736 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -446.755235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.755235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.755235 (E_RNA) where: Base-Base interactions energy: -284.862 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.818 local terms energy: -161.076016 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -436.153985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.153985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.153985 (E_RNA) where: Base-Base interactions energy: -264.449 where: short stacking energy: -124.991 Base-Backbone interact. energy: -0.345 local terms energy: -171.359850 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -350.602072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.602072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.602072 (E_RNA) where: Base-Base interactions energy: -210.156 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.901 local terms energy: -139.545043 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -336.576235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.576235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.576235 (E_RNA) where: Base-Base interactions energy: -218.323 where: short stacking energy: -109.285 Base-Backbone interact. energy: 0.997 local terms energy: -119.250723 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -170.016388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.016388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.016388 (E_RNA) where: Base-Base interactions energy: -62.114 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.316 local terms energy: -107.586240 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -155.132255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.132255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.132255 (E_RNA) where: Base-Base interactions energy: -62.588 where: short stacking energy: -59.075 Base-Backbone interact. energy: -0.170 local terms energy: -92.374284 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -602.118702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.118702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.118702 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -174.121 Base-Backbone interact. energy: -0.492 local terms energy: -190.086915 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -45.366 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -556.333373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.333373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.333373 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.137 local terms energy: -180.544815 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -537.019430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.019430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.019430 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.273 local terms energy: -177.943413 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -482.664843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.664843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.664843 (E_RNA) where: Base-Base interactions energy: -309.203 where: short stacking energy: -149.876 Base-Backbone interact. energy: 0.383 local terms energy: -173.844161 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -42.013 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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -455.148445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.148445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.148445 (E_RNA) where: Base-Base interactions energy: -292.743 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.164 local terms energy: -162.241319 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -35.345 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: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -434.665749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.665749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.665749 (E_RNA) where: Base-Base interactions energy: -276.622 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.460 local terms energy: -157.583645 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -374.308011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.308011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.308011 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.206 local terms energy: -159.311184 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -328.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.792272 (E_RNA) where: Base-Base interactions energy: -191.283 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.202 local terms energy: -137.306866 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -24.728 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: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -168.042770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.042770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.042770 (E_RNA) where: Base-Base interactions energy: -70.339 where: short stacking energy: -50.877 Base-Backbone interact. energy: -0.111 local terms energy: -97.592531 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: 3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -151.374781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.374781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.374781 (E_RNA) where: Base-Base interactions energy: -66.609 where: short stacking energy: -47.492 Base-Backbone interact. energy: 1.235 local terms energy: -86.000625 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: 7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -601.440234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.440234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440234 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.421 local terms energy: -182.507064 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -546.258976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.258976 (E_RNA) where: Base-Base interactions energy: -370.634 where: short stacking energy: -173.015 Base-Backbone interact. energy: -1.140 local terms energy: -174.485029 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -47.026 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -535.819930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.819930 (E_RNA) where: Base-Base interactions energy: -357.269 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.624 local terms energy: -177.926887 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -480.507658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.507658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.507658 (E_RNA) where: Base-Base interactions energy: -306.553 where: short stacking energy: -145.821 Base-Backbone interact. energy: -1.828 local terms energy: -172.126496 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -448.420635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.420635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.420635 (E_RNA) where: Base-Base interactions energy: -290.463 where: short stacking energy: -135.515 Base-Backbone interact. energy: -1.028 local terms energy: -156.929848 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -38.269 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -419.927184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.927184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.927184 (E_RNA) where: Base-Base interactions energy: -279.340 where: short stacking energy: -124.842 Base-Backbone interact. energy: 0.502 local terms energy: -141.089652 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -395.131737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.131737 (E_RNA) where: Base-Base interactions energy: -250.505 where: short stacking energy: -127.083 Base-Backbone interact. energy: 1.833 local terms energy: -146.459403 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -325.179804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.179804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.179804 (E_RNA) where: Base-Base interactions energy: -201.092 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.218 local terms energy: -123.870148 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -180.296050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.296050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.296050 (E_RNA) where: Base-Base interactions energy: -63.545 where: short stacking energy: -62.330 Base-Backbone interact. energy: -0.407 local terms energy: -116.343936 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -6.184 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -158.121154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.121154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.121154 (E_RNA) where: Base-Base interactions energy: -59.925 where: short stacking energy: -47.781 Base-Backbone interact. energy: 0.440 local terms energy: -98.636597 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: 6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -604.653863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.653863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.653863 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -178.311 Base-Backbone interact. energy: -1.730 local terms energy: -181.033892 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -543.709851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.709851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.709851 (E_RNA) where: Base-Base interactions energy: -367.208 where: short stacking energy: -178.366 Base-Backbone interact. energy: -0.117 local terms energy: -176.384198 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -538.563588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.563588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563588 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.441 local terms energy: -169.522800 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -469.315660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.315660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.315660 (E_RNA) where: Base-Base interactions energy: -295.270 where: short stacking energy: -141.693 Base-Backbone interact. energy: 1.646 local terms energy: -175.691600 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -462.121445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.121445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.121445 (E_RNA) where: Base-Base interactions energy: -309.573 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.157 local terms energy: -152.391166 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -425.140418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.140418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.140418 (E_RNA) where: Base-Base interactions energy: -271.255 where: short stacking energy: -111.456 Base-Backbone interact. energy: -1.584 local terms energy: -152.301273 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -399.894778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.894778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.894778 (E_RNA) where: Base-Base interactions energy: -257.523 where: short stacking energy: -115.656 Base-Backbone interact. energy: 0.906 local terms energy: -143.277633 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -304.308890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.308890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.308890 (E_RNA) where: Base-Base interactions energy: -178.291 where: short stacking energy: -95.587 Base-Backbone interact. energy: -0.966 local terms energy: -125.052249 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -17.626 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -182.299854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.299854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.299854 (E_RNA) where: Base-Base interactions energy: -81.184 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.305 local terms energy: -100.810069 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -5.621 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -164.308210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.308210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.308210 (E_RNA) where: Base-Base interactions energy: -50.366 where: short stacking energy: -46.208 Base-Backbone interact. energy: 2.713 local terms energy: -116.654845 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -592.564494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564494 (E_RNA) where: Base-Base interactions energy: -397.974 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.843 local terms energy: -193.747975 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -42.503 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -557.221816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.221816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.221816 (E_RNA) where: Base-Base interactions energy: -368.129 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.273 local terms energy: -188.820102 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -518.945767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.945767 (E_RNA) where: Base-Base interactions energy: -348.145 where: short stacking energy: -150.782 Base-Backbone interact. energy: -1.085 local terms energy: -169.715747 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -497.653196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.653196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.653196 (E_RNA) where: Base-Base interactions energy: -337.646 where: short stacking energy: -150.992 Base-Backbone interact. energy: -1.396 local terms energy: -158.611199 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -472.627948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.627948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.627948 (E_RNA) where: Base-Base interactions energy: -308.716 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.213 local terms energy: -163.699412 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -425.327026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.327026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.327026 (E_RNA) where: Base-Base interactions energy: -274.868 where: short stacking energy: -137.705 Base-Backbone interact. energy: -1.102 local terms energy: -149.357700 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -28.839 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -424.197387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.197387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.197387 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -112.624 Base-Backbone interact. energy: 0.616 local terms energy: -136.112284 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -16.464 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: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -312.111655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.111655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.111655 (E_RNA) where: Base-Base interactions energy: -195.420 where: short stacking energy: -78.931 Base-Backbone interact. energy: -0.862 local terms energy: -115.829965 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -192.926911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.926911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.926911 (E_RNA) where: Base-Base interactions energy: -75.613 where: short stacking energy: -48.983 Base-Backbone interact. energy: -0.510 local terms energy: -116.803449 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -152.856523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.856523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.856523 (E_RNA) where: Base-Base interactions energy: -61.105 where: short stacking energy: -33.049 Base-Backbone interact. energy: 1.455 local terms energy: -93.206052 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: 10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -590.793987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.793987 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.414 local terms energy: -173.780499 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -580.914812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.914812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914812 (E_RNA) where: Base-Base interactions energy: -392.248 where: short stacking energy: -172.691 Base-Backbone interact. energy: -1.186 local terms energy: -187.480927 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -522.697722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.697722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.697722 (E_RNA) where: Base-Base interactions energy: -356.218 where: short stacking energy: -162.101 Base-Backbone interact. energy: -1.395 local terms energy: -165.084639 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -490.541837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.541837 (E_RNA) where: Base-Base interactions energy: -321.380 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.097 local terms energy: -169.065628 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -460.700998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.700998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.700998 (E_RNA) where: Base-Base interactions energy: -303.637 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.714 local terms energy: -156.350439 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -417.759439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.759439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.759439 (E_RNA) where: Base-Base interactions energy: -258.744 where: short stacking energy: -129.233 Base-Backbone interact. energy: 0.875 local terms energy: -159.890314 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -422.959130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.959130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.959130 (E_RNA) where: Base-Base interactions energy: -278.036 where: short stacking energy: -134.241 Base-Backbone interact. energy: 1.940 local terms energy: -146.862515 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -29.908 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: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -323.877484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.877484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.877484 (E_RNA) where: Base-Base interactions energy: -184.899 where: short stacking energy: -80.273 Base-Backbone interact. energy: -1.367 local terms energy: -137.610911 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -182.409848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.409848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.409848 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -60.524 Base-Backbone interact. energy: 1.703 local terms energy: -95.204079 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -162.681130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.681130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.681130 (E_RNA) where: Base-Base interactions energy: -60.367 where: short stacking energy: -56.671 Base-Backbone interact. energy: -1.214 local terms energy: -101.100418 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -594.807529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807529 (E_RNA) where: Base-Base interactions energy: -406.795 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.161 local terms energy: -187.851771 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -40.013 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: 235 Temperature: 0.950000 Total energy: -575.761876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.761876 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -163.817 Base-Backbone interact. energy: -1.947 local terms energy: -194.988010 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -550.060816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060816 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.329 local terms energy: -174.243571 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -475.155030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.155030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155030 (E_RNA) where: Base-Base interactions energy: -301.997 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.959 local terms energy: -172.199654 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -485.922099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.922099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922099 (E_RNA) where: Base-Base interactions energy: -326.142 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.763 local terms energy: -159.016600 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -41.019 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -431.782593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.782593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.782593 (E_RNA) where: Base-Base interactions energy: -295.635 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.533 local terms energy: -135.614295 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -444.953084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.953084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.953084 (E_RNA) where: Base-Base interactions energy: -291.330 where: short stacking energy: -132.996 Base-Backbone interact. energy: 0.040 local terms energy: -153.663353 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -30.372 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: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -317.228967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.228967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.228967 (E_RNA) where: Base-Base interactions energy: -184.738 where: short stacking energy: -99.274 Base-Backbone interact. energy: 0.830 local terms energy: -133.321416 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -181.045275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.045275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.045275 (E_RNA) where: Base-Base interactions energy: -70.077 where: short stacking energy: -51.187 Base-Backbone interact. energy: 3.028 local terms energy: -113.996975 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -165.180620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.180620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.180620 (E_RNA) where: Base-Base interactions energy: -66.003 where: short stacking energy: -53.288 Base-Backbone interact. energy: 1.081 local terms energy: -100.259401 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -598.887065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887065 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -180.934 Base-Backbone interact. energy: -2.754 local terms energy: -196.842284 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -585.215828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.215828 (E_RNA) where: Base-Base interactions energy: -395.904 where: short stacking energy: -162.068 Base-Backbone interact. energy: -1.495 local terms energy: -187.816592 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -554.657396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.657396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.657396 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.867 local terms energy: -176.675098 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -461.505131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.505131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.505131 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -144.634 Base-Backbone interact. energy: -2.139 local terms energy: -153.532881 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -426.063356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.063356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.063356 (E_RNA) where: Base-Base interactions energy: -287.687 where: short stacking energy: -118.210 Base-Backbone interact. energy: 0.168 local terms energy: -138.543458 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -455.667783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.667783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.667783 (E_RNA) where: Base-Base interactions energy: -299.695 where: short stacking energy: -132.698 Base-Backbone interact. energy: -1.164 local terms energy: -154.809229 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -444.113267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.113267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.113267 (E_RNA) where: Base-Base interactions energy: -272.706 where: short stacking energy: -136.070 Base-Backbone interact. energy: 0.189 local terms energy: -171.595954 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -325.500273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.500273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.500273 (E_RNA) where: Base-Base interactions energy: -196.071 where: short stacking energy: -80.256 Base-Backbone interact. energy: -1.969 local terms energy: -127.461182 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -18.368 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: 236 Temperature: 1.300000 Total energy: -197.166525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.166525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.166525 (E_RNA) where: Base-Base interactions energy: -87.280 where: short stacking energy: -53.544 Base-Backbone interact. energy: -0.578 local terms energy: -109.308850 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -19.061 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -163.383332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.383332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.383332 (E_RNA) where: Base-Base interactions energy: -79.772 where: short stacking energy: -53.005 Base-Backbone interact. energy: -0.939 local terms energy: -82.672489 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: 2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -586.780886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780886 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -173.032 Base-Backbone interact. energy: -1.432 local terms energy: -175.431377 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -583.896341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.896341 (E_RNA) where: Base-Base interactions energy: -411.660 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.597 local terms energy: -171.639764 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -556.640669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640669 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -180.500 Base-Backbone interact. energy: 0.341 local terms energy: -183.721868 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -53.086 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -509.883698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.883698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.883698 (E_RNA) where: Base-Base interactions energy: -320.530 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.462 local terms energy: -188.891953 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -43.475 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -440.709527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.709527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.709527 (E_RNA) where: Base-Base interactions energy: -293.139 where: short stacking energy: -136.174 Base-Backbone interact. energy: 0.971 local terms energy: -148.541542 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -452.460992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.460992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.460992 (E_RNA) where: Base-Base interactions energy: -304.122 where: short stacking energy: -155.138 Base-Backbone interact. energy: -1.715 local terms energy: -146.623577 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -452.127015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.127015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.127015 (E_RNA) where: Base-Base interactions energy: -285.661 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.123 local terms energy: -166.342967 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -353.690067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.690067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.690067 (E_RNA) where: Base-Base interactions energy: -235.110 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.765 local terms energy: -117.814799 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -171.555105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.555105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.555105 (E_RNA) where: Base-Base interactions energy: -57.147 where: short stacking energy: -54.926 Base-Backbone interact. energy: -0.988 local terms energy: -113.420581 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -0.098 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -158.245184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.245184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.245184 (E_RNA) where: Base-Base interactions energy: -54.579 where: short stacking energy: -44.101 Base-Backbone interact. energy: -0.404 local terms energy: -103.262075 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -21.076 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -606.240819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.240819 (E_RNA) where: Base-Base interactions energy: -411.896 where: short stacking energy: -174.541 Base-Backbone interact. energy: -1.311 local terms energy: -193.033905 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -590.275466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275466 (E_RNA) where: Base-Base interactions energy: -395.776 where: short stacking energy: -177.145 Base-Backbone interact. energy: -0.157 local terms energy: -194.342979 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -575.100765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.100765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100765 (E_RNA) where: Base-Base interactions energy: -390.867 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.607 local terms energy: -183.626157 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -476.435496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.435496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.435496 (E_RNA) where: Base-Base interactions energy: -297.512 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.237 local terms energy: -178.686863 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -469.809951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.809951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.809951 (E_RNA) where: Base-Base interactions energy: -302.034 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.143 local terms energy: -167.632783 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -430.415336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.415336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.415336 (E_RNA) where: Base-Base interactions energy: -284.526 where: short stacking energy: -131.563 Base-Backbone interact. energy: -0.100 local terms energy: -145.789547 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -423.868692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.868692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.868692 (E_RNA) where: Base-Base interactions energy: -266.298 where: short stacking energy: -118.113 Base-Backbone interact. energy: 0.259 local terms energy: -157.829428 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -23.325 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: 238 Temperature: 1.250000 Total energy: -355.632681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.632681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.632681 (E_RNA) where: Base-Base interactions energy: -213.027 where: short stacking energy: -109.423 Base-Backbone interact. energy: -0.025 local terms energy: -142.580774 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -16.934 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -222.589048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.589048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.589048 (E_RNA) where: Base-Base interactions energy: -117.840 where: short stacking energy: -73.027 Base-Backbone interact. energy: 0.303 local terms energy: -105.051397 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -5.971 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: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -189.077654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.077654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.077654 (E_RNA) where: Base-Base interactions energy: -76.055 where: short stacking energy: -76.955 Base-Backbone interact. energy: 0.989 local terms energy: -114.012416 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -6.375 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.498541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.498541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.498541 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -179.860 Base-Backbone interact. energy: -0.454 local terms energy: -190.974510 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -586.350736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350736 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.172 local terms energy: -180.660970 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -554.037854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.037854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037854 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -167.321 Base-Backbone interact. energy: -1.388 local terms energy: -174.570972 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -472.372530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.372530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.372530 (E_RNA) where: Base-Base interactions energy: -304.913 where: short stacking energy: -142.029 Base-Backbone interact. energy: -1.750 local terms energy: -165.709032 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -37.854 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: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -484.497308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.497308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.497308 (E_RNA) where: Base-Base interactions energy: -310.065 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.398 local terms energy: -174.034244 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -454.205760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.205760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.205760 (E_RNA) where: Base-Base interactions energy: -292.620 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.152 local terms energy: -161.433711 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -404.703191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.703191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.703191 (E_RNA) where: Base-Base interactions energy: -251.254 where: short stacking energy: -106.666 Base-Backbone interact. energy: -0.889 local terms energy: -152.559448 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -330.934509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.934509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.934509 (E_RNA) where: Base-Base interactions energy: -191.766 where: short stacking energy: -101.345 Base-Backbone interact. energy: -1.549 local terms energy: -137.619412 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -245.899707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.899707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.899707 (E_RNA) where: Base-Base interactions energy: -124.203 where: short stacking energy: -78.300 Base-Backbone interact. energy: -1.781 local terms energy: -119.915532 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -162.933379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.933379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.933379 (E_RNA) where: Base-Base interactions energy: -57.279 where: short stacking energy: -55.524 Base-Backbone interact. energy: 1.123 local terms energy: -106.777748 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -611.862037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.862037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862037 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -175.095 Base-Backbone interact. energy: -2.635 local terms energy: -186.295487 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -581.005392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005392 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -175.720 Base-Backbone interact. energy: -1.453 local terms energy: -177.432516 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -50.171 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -539.864680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.864680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864680 (E_RNA) where: Base-Base interactions energy: -366.118 where: short stacking energy: -154.949 Base-Backbone interact. energy: 1.355 local terms energy: -175.102002 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -22.647 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -500.626616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.626616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626616 (E_RNA) where: Base-Base interactions energy: -338.065 where: short stacking energy: -148.257 Base-Backbone interact. energy: -1.181 local terms energy: -161.380079 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -465.175345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.175345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.175345 (E_RNA) where: Base-Base interactions energy: -302.087 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.198 local terms energy: -162.889979 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -37.164 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -468.219204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.219204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.219204 (E_RNA) where: Base-Base interactions energy: -302.149 where: short stacking energy: -158.201 Base-Backbone interact. energy: 0.375 local terms energy: -166.444982 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -417.685379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.685379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.685379 (E_RNA) where: Base-Base interactions energy: -269.112 where: short stacking energy: -113.176 Base-Backbone interact. energy: -1.653 local terms energy: -146.920117 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -329.585654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.585654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.585654 (E_RNA) where: Base-Base interactions energy: -200.130 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.506 local terms energy: -128.950252 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -224.730730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.730730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.730730 (E_RNA) where: Base-Base interactions energy: -102.635 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.145 local terms energy: -121.949934 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -14.090 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -174.425919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.425919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.425919 (E_RNA) where: Base-Base interactions energy: -62.192 where: short stacking energy: -55.119 Base-Backbone interact. energy: 3.808 local terms energy: -116.042118 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.726 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -611.512808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512808 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -172.172 Base-Backbone interact. energy: -1.093 local terms energy: -183.406484 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.665 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -563.805783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805783 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -153.701 Base-Backbone interact. energy: -1.630 local terms energy: -178.029441 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -559.933776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933776 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -166.649 Base-Backbone interact. energy: -2.049 local terms energy: -175.314389 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -494.049025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.049025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.049025 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -146.688 Base-Backbone interact. energy: -2.663 local terms energy: -176.207722 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -507.046146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.046146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.046146 (E_RNA) where: Base-Base interactions energy: -340.254 where: short stacking energy: -151.464 Base-Backbone interact. energy: -1.457 local terms energy: -165.335372 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -45.267 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -457.289258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.289258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.289258 (E_RNA) where: Base-Base interactions energy: -298.950 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.461 local terms energy: -157.878711 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -407.611522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.611522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.611522 (E_RNA) where: Base-Base interactions energy: -251.980 where: short stacking energy: -120.231 Base-Backbone interact. energy: -1.255 local terms energy: -154.375871 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -349.237637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.237637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.237637 (E_RNA) where: Base-Base interactions energy: -206.481 where: short stacking energy: -81.592 Base-Backbone interact. energy: 2.533 local terms energy: -145.289254 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -255.892303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.892303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.892303 (E_RNA) where: Base-Base interactions energy: -136.789 where: short stacking energy: -84.776 Base-Backbone interact. energy: -1.460 local terms energy: -117.643772 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -152.309522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.309522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.309522 (E_RNA) where: Base-Base interactions energy: -68.921 where: short stacking energy: -53.954 Base-Backbone interact. energy: -0.983 local terms energy: -82.405021 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: 7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -607.526335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526335 (E_RNA) where: Base-Base interactions energy: -419.364 where: short stacking energy: -179.596 Base-Backbone interact. energy: -2.683 local terms energy: -185.480188 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -565.618026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.618026 (E_RNA) where: Base-Base interactions energy: -389.563 where: short stacking energy: -170.828 Base-Backbone interact. energy: -1.632 local terms energy: -174.423255 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.386 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: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -558.556093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.556093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556093 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -155.723 Base-Backbone interact. energy: -1.000 local terms energy: -178.484173 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -494.226531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.226531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.226531 (E_RNA) where: Base-Base interactions energy: -325.111 where: short stacking energy: -150.389 Base-Backbone interact. energy: -1.490 local terms energy: -167.625743 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -502.693980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.693980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.693980 (E_RNA) where: Base-Base interactions energy: -338.163 where: short stacking energy: -141.842 Base-Backbone interact. energy: 0.399 local terms energy: -164.930274 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -451.995227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.995227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.995227 (E_RNA) where: Base-Base interactions energy: -284.657 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.138 local terms energy: -167.199885 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -404.218437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.218437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.218437 (E_RNA) where: Base-Base interactions energy: -263.492 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.202 local terms energy: -140.524095 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -357.588457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.588457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.588457 (E_RNA) where: Base-Base interactions energy: -231.971 where: short stacking energy: -102.217 Base-Backbone interact. energy: 1.054 local terms energy: -126.670632 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -232.780233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.780233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.780233 (E_RNA) where: Base-Base interactions energy: -109.996 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.103 local terms energy: -122.680956 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -26.392 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -167.895183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.895183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.895183 (E_RNA) where: Base-Base interactions energy: -69.109 where: short stacking energy: -47.696 Base-Backbone interact. energy: 0.568 local terms energy: -99.353898 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: 12.710 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -600.243347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243347 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -161.840 Base-Backbone interact. energy: -2.296 local terms energy: -180.155776 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -45.221 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -587.150644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.150644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150644 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -180.680 Base-Backbone interact. energy: -1.639 local terms energy: -185.775574 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -565.912781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912781 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -168.414 Base-Backbone interact. energy: 0.072 local terms energy: -183.110105 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -472.669262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.669262 (E_RNA) where: Base-Base interactions energy: -301.121 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.807 local terms energy: -170.741647 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -497.505096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.505096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.505096 (E_RNA) where: Base-Base interactions energy: -324.501 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.629 local terms energy: -172.374669 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -425.743809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.743809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.743809 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.703 local terms energy: -153.866006 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -410.927724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.927724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.927724 (E_RNA) where: Base-Base interactions energy: -271.070 where: short stacking energy: -142.397 Base-Backbone interact. energy: 0.160 local terms energy: -140.018153 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -344.989550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.989550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.989550 (E_RNA) where: Base-Base interactions energy: -209.671 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.318 local terms energy: -135.000224 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -266.587620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.587620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.587620 (E_RNA) where: Base-Base interactions energy: -149.402 where: short stacking energy: -76.877 Base-Backbone interact. energy: 3.082 local terms energy: -120.267720 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -165.786316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.786316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.786316 (E_RNA) where: Base-Base interactions energy: -54.815 where: short stacking energy: -47.038 Base-Backbone interact. energy: -0.410 local terms energy: -110.560905 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -593.026145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.026145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.026145 (E_RNA) where: Base-Base interactions energy: -410.980 where: short stacking energy: -157.469 Base-Backbone interact. energy: -1.962 local terms energy: -180.084003 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -587.349776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349776 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -172.976 Base-Backbone interact. energy: -1.720 local terms energy: -184.034624 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -45.742 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -545.782777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.782777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782777 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -161.465 Base-Backbone interact. energy: -1.883 local terms energy: -178.127504 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -473.794132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.794132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.794132 (E_RNA) where: Base-Base interactions energy: -304.583 where: short stacking energy: -146.529 Base-Backbone interact. energy: -1.154 local terms energy: -168.057087 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -514.599681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.599681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.599681 (E_RNA) where: Base-Base interactions energy: -345.779 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.865 local terms energy: -167.955525 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -416.346462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.346462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.346462 (E_RNA) where: Base-Base interactions energy: -271.105 where: short stacking energy: -115.829 Base-Backbone interact. energy: 2.051 local terms energy: -147.292469 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -415.504649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.504649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.504649 (E_RNA) where: Base-Base interactions energy: -266.021 where: short stacking energy: -128.760 Base-Backbone interact. energy: 1.090 local terms energy: -150.574069 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.515 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -324.072317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.072317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072317 (E_RNA) where: Base-Base interactions energy: -209.461 where: short stacking energy: -85.802 Base-Backbone interact. energy: -0.674 local terms energy: -113.937118 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -179.125343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.125343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.125343 (E_RNA) where: Base-Base interactions energy: -84.338 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.120 local terms energy: -94.667267 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -244.403204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.403204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.403204 (E_RNA) where: Base-Base interactions energy: -127.973 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.432 local terms energy: -115.998601 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -18.000 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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -603.382878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.382878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.382878 (E_RNA) where: Base-Base interactions energy: -409.893 where: short stacking energy: -171.477 Base-Backbone interact. energy: -3.315 local terms energy: -190.174683 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -46.360 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -591.944337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.944337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944337 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -185.410 Base-Backbone interact. energy: -1.394 local terms energy: -198.505450 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -537.944140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.944140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.944140 (E_RNA) where: Base-Base interactions energy: -361.863 where: short stacking energy: -155.622 Base-Backbone interact. energy: 0.561 local terms energy: -176.642540 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -508.365348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.365348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365348 (E_RNA) where: Base-Base interactions energy: -323.395 where: short stacking energy: -145.360 Base-Backbone interact. energy: -1.439 local terms energy: -183.531348 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -446.139468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.139468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.139468 (E_RNA) where: Base-Base interactions energy: -292.495 where: short stacking energy: -130.698 Base-Backbone interact. energy: -0.710 local terms energy: -152.934966 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -426.378836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.378836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.378836 (E_RNA) where: Base-Base interactions energy: -278.392 where: short stacking energy: -137.668 Base-Backbone interact. energy: 0.214 local terms energy: -148.200820 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -417.174040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.174040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.174040 (E_RNA) where: Base-Base interactions energy: -270.062 where: short stacking energy: -119.954 Base-Backbone interact. energy: 0.901 local terms energy: -148.012617 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -332.348562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.348562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.348562 (E_RNA) where: Base-Base interactions energy: -194.855 where: short stacking energy: -89.231 Base-Backbone interact. energy: -1.342 local terms energy: -136.151063 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -189.880318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.880318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.880318 (E_RNA) where: Base-Base interactions energy: -78.828 where: short stacking energy: -54.235 Base-Backbone interact. energy: -0.836 local terms energy: -110.216289 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -203.898100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.898100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.898100 (E_RNA) where: Base-Base interactions energy: -93.261 where: short stacking energy: -54.346 Base-Backbone interact. energy: 0.970 local terms energy: -111.606765 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.009 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.077603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.077603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.077603 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -175.114 Base-Backbone interact. energy: -2.650 local terms energy: -184.507112 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -576.426289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426289 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -160.050 Base-Backbone interact. energy: -2.946 local terms energy: -189.455421 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -529.013241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.013241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.013241 (E_RNA) where: Base-Base interactions energy: -357.483 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.379 local terms energy: -171.150855 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -43.054 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: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -528.463133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.463133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.463133 (E_RNA) where: Base-Base interactions energy: -352.581 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.617 local terms energy: -175.265137 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -45.703 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -469.161443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.161443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.161443 (E_RNA) where: Base-Base interactions energy: -291.839 where: short stacking energy: -137.952 Base-Backbone interact. energy: -1.131 local terms energy: -176.191361 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -453.149936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.149936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.149936 (E_RNA) where: Base-Base interactions energy: -297.393 where: short stacking energy: -132.859 Base-Backbone interact. energy: 0.977 local terms energy: -156.734056 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -351.608065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.608065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.608065 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -106.027 Base-Backbone interact. energy: 1.504 local terms energy: -148.674050 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -407.617935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.617935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.617935 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -122.188 Base-Backbone interact. energy: 6.246 local terms energy: -161.328503 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -31.247 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -185.521723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.521723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.521723 (E_RNA) where: Base-Base interactions energy: -63.666 where: short stacking energy: -62.434 Base-Backbone interact. energy: 1.614 local terms energy: -123.470636 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -155.328272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.328272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.328272 (E_RNA) where: Base-Base interactions energy: -49.651 where: short stacking energy: -29.937 Base-Backbone interact. energy: 1.574 local terms energy: -107.251514 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: 9.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -596.621738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621738 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.596 local terms energy: -190.307387 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -534.173260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.173260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.173260 (E_RNA) where: Base-Base interactions energy: -364.444 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.997 local terms energy: -168.732312 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -553.072540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072540 (E_RNA) where: Base-Base interactions energy: -373.274 where: short stacking energy: -166.691 Base-Backbone interact. energy: -1.803 local terms energy: -177.995385 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -47.244 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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -510.014991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.014991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.014991 (E_RNA) where: Base-Base interactions energy: -335.121 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.631 local terms energy: -174.262824 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -27.150 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -468.001981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.001981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.001981 (E_RNA) where: Base-Base interactions energy: -303.137 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.282 local terms energy: -164.583403 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -424.026176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.026176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.026176 (E_RNA) where: Base-Base interactions energy: -277.082 where: short stacking energy: -133.234 Base-Backbone interact. energy: -1.175 local terms energy: -145.769848 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -290.369424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.369424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.369424 (E_RNA) where: Base-Base interactions energy: -168.225 where: short stacking energy: -90.763 Base-Backbone interact. energy: -1.064 local terms energy: -121.081170 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -394.498476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.498476 (E_RNA) where: Base-Base interactions energy: -252.887 where: short stacking energy: -109.799 Base-Backbone interact. energy: -1.189 local terms energy: -140.422552 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -171.560231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.560231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.560231 (E_RNA) where: Base-Base interactions energy: -72.331 where: short stacking energy: -63.486 Base-Backbone interact. energy: 0.097 local terms energy: -99.326719 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -18.227 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -186.115598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.115598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.115598 (E_RNA) where: Base-Base interactions energy: -70.058 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.267 local terms energy: -115.790029 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -25.699 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -589.162393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.162393 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -179.152 Base-Backbone interact. energy: -1.641 local terms energy: -185.282960 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -526.737084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.737084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.737084 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -155.835 Base-Backbone interact. energy: 0.934 local terms energy: -179.871122 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -43.053 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -571.026566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.026566 (E_RNA) where: Base-Base interactions energy: -386.149 where: short stacking energy: -178.762 Base-Backbone interact. energy: -0.234 local terms energy: -184.643528 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -503.472791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.472791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.472791 (E_RNA) where: Base-Base interactions energy: -329.508 where: short stacking energy: -151.330 Base-Backbone interact. energy: 0.264 local terms energy: -174.229284 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -463.945436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.945436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.945436 (E_RNA) where: Base-Base interactions energy: -303.402 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.889 local terms energy: -159.654350 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -439.242568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.242568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.242568 (E_RNA) where: Base-Base interactions energy: -291.862 where: short stacking energy: -134.010 Base-Backbone interact. energy: 2.782 local terms energy: -150.163070 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -31.868 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: 248 Temperature: 1.200000 Total energy: -420.271766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.271766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.271766 (E_RNA) where: Base-Base interactions energy: -270.077 where: short stacking energy: -125.154 Base-Backbone interact. energy: -1.586 local terms energy: -148.608492 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -294.993090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.993090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.993090 (E_RNA) where: Base-Base interactions energy: -159.035 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.390 local terms energy: -135.567257 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -19.947 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -170.056306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.056306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.056306 (E_RNA) where: Base-Base interactions energy: -69.418 where: short stacking energy: -62.109 Base-Backbone interact. energy: 0.832 local terms energy: -101.469706 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -160.888977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.888977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.888977 (E_RNA) where: Base-Base interactions energy: -46.097 where: short stacking energy: -46.097 Base-Backbone interact. energy: -0.350 local terms energy: -114.442358 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -605.332551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.332551 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -173.183 Base-Backbone interact. energy: -1.341 local terms energy: -194.728264 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -554.442540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.442540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.442540 (E_RNA) where: Base-Base interactions energy: -372.743 where: short stacking energy: -164.559 Base-Backbone interact. energy: -2.378 local terms energy: -179.321822 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -515.922569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.922569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.922569 (E_RNA) where: Base-Base interactions energy: -342.873 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.689 local terms energy: -172.360421 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -26.477 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -518.552637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.552637 (E_RNA) where: Base-Base interactions energy: -345.874 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.091 local terms energy: -172.587337 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -467.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725881 (E_RNA) where: Base-Base interactions energy: -297.403 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.343 local terms energy: -169.979972 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -446.197790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.197790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.197790 (E_RNA) where: Base-Base interactions energy: -289.015 where: short stacking energy: -136.768 Base-Backbone interact. energy: -1.545 local terms energy: -155.637800 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -30.020 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -414.067008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.067008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.067008 (E_RNA) where: Base-Base interactions energy: -261.474 where: short stacking energy: -121.945 Base-Backbone interact. energy: -0.582 local terms energy: -152.011959 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -23.755 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -278.513788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.513788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.513788 (E_RNA) where: Base-Base interactions energy: -153.740 where: short stacking energy: -92.474 Base-Backbone interact. energy: 2.343 local terms energy: -127.117575 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -160.667878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.667878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.667878 (E_RNA) where: Base-Base interactions energy: -46.707 where: short stacking energy: -41.672 Base-Backbone interact. energy: 0.351 local terms energy: -114.311588 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: 4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -157.298714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.298714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.298714 (E_RNA) where: Base-Base interactions energy: -63.350 where: short stacking energy: -51.238 Base-Backbone interact. energy: -0.033 local terms energy: -93.916589 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.959058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959058 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.217 local terms energy: -195.386412 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.475 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -567.226702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.226702 (E_RNA) where: Base-Base interactions energy: -379.868 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.774 local terms energy: -186.584928 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -547.539073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539073 (E_RNA) where: Base-Base interactions energy: -364.151 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.626 local terms energy: -182.761778 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -42.154 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -487.414692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.414692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.414692 (E_RNA) where: Base-Base interactions energy: -326.862 where: short stacking energy: -156.432 Base-Backbone interact. energy: 0.242 local terms energy: -160.795078 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -469.440129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.440129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.440129 (E_RNA) where: Base-Base interactions energy: -300.190 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.268 local terms energy: -168.981673 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -416.353226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.353226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.353226 (E_RNA) where: Base-Base interactions energy: -274.706 where: short stacking energy: -128.214 Base-Backbone interact. energy: 0.420 local terms energy: -142.067029 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -409.547059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.547059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.547059 (E_RNA) where: Base-Base interactions energy: -259.840 where: short stacking energy: -112.576 Base-Backbone interact. energy: -0.424 local terms energy: -149.283377 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -279.566010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.566010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.566010 (E_RNA) where: Base-Base interactions energy: -148.517 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.606 local terms energy: -130.442799 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -186.362178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.362178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.362178 (E_RNA) where: Base-Base interactions energy: -91.310 where: short stacking energy: -68.563 Base-Backbone interact. energy: -0.239 local terms energy: -94.814010 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -163.499272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.499272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.499272 (E_RNA) where: Base-Base interactions energy: -68.001 where: short stacking energy: -58.896 Base-Backbone interact. energy: -0.592 local terms energy: -94.907068 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -608.192891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.192891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192891 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -166.754 Base-Backbone interact. energy: -1.245 local terms energy: -185.554460 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.688 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -576.246836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.246836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246836 (E_RNA) where: Base-Base interactions energy: -384.190 where: short stacking energy: -183.233 Base-Backbone interact. energy: -1.671 local terms energy: -190.385653 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -531.445364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445364 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.103 local terms energy: -187.290517 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -495.927880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927880 (E_RNA) where: Base-Base interactions energy: -327.370 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.715 local terms energy: -167.842825 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -38.976 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -466.026872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.026872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.026872 (E_RNA) where: Base-Base interactions energy: -304.317 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.726 local terms energy: -160.984154 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -423.152234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.152234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.152234 (E_RNA) where: Base-Base interactions energy: -287.142 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.163 local terms energy: -135.846704 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -409.674583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.674583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.674583 (E_RNA) where: Base-Base interactions energy: -246.462 where: short stacking energy: -106.086 Base-Backbone interact. energy: -0.301 local terms energy: -162.911620 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -206.969000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.969000 (E_RNA) where: Base-Base interactions energy: -80.711 where: short stacking energy: -73.746 Base-Backbone interact. energy: 4.599 local terms energy: -130.857129 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -208.063700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.063700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.063700 (E_RNA) where: Base-Base interactions energy: -101.729 where: short stacking energy: -69.314 Base-Backbone interact. energy: 1.262 local terms energy: -107.597495 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -173.218276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.218276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.218276 (E_RNA) where: Base-Base interactions energy: -61.073 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.591 local terms energy: -111.555121 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -590.920175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920175 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -180.551 Base-Backbone interact. energy: -1.242 local terms energy: -185.107502 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -579.449710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.449710 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -156.808 Base-Backbone interact. energy: -2.813 local terms energy: -175.726298 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -533.374482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374482 (E_RNA) where: Base-Base interactions energy: -362.696 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.996 local terms energy: -169.682379 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -475.750243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.750243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.750243 (E_RNA) where: Base-Base interactions energy: -311.658 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.861 local terms energy: -163.231277 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -448.023707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.023707 (E_RNA) where: Base-Base interactions energy: -289.939 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.170 local terms energy: -158.255123 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -465.680811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.680811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.680811 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -133.764 Base-Backbone interact. energy: -1.529 local terms energy: -165.896503 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -412.970949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.970949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.970949 (E_RNA) where: Base-Base interactions energy: -261.466 where: short stacking energy: -117.855 Base-Backbone interact. energy: 0.191 local terms energy: -151.696733 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -274.497154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.497154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.497154 (E_RNA) where: Base-Base interactions energy: -149.084 where: short stacking energy: -87.636 Base-Backbone interact. energy: -0.712 local terms energy: -124.701163 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -13.421 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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -189.273772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.273772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.273772 (E_RNA) where: Base-Base interactions energy: -86.144 where: short stacking energy: -60.969 Base-Backbone interact. energy: -1.194 local terms energy: -101.935278 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -18.657 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -173.941619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.941619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.941619 (E_RNA) where: Base-Base interactions energy: -72.093 where: short stacking energy: -47.254 Base-Backbone interact. energy: 1.092 local terms energy: -102.940624 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: 4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -611.663073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.663073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.663073 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -194.231 Base-Backbone interact. energy: -1.947 local terms energy: -197.843482 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -538.196212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.196212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.196212 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -171.083 Base-Backbone interact. energy: -1.183 local terms energy: -180.369782 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -27.092 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -567.263665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.263665 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.434 local terms energy: -180.591428 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -43.293 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -469.073892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.073892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.073892 (E_RNA) where: Base-Base interactions energy: -298.026 where: short stacking energy: -144.662 Base-Backbone interact. energy: 0.257 local terms energy: -171.304467 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -474.009468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.009468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.009468 (E_RNA) where: Base-Base interactions energy: -310.042 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.379 local terms energy: -163.588567 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -436.152094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.152094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.152094 (E_RNA) where: Base-Base interactions energy: -284.124 where: short stacking energy: -129.373 Base-Backbone interact. energy: -0.406 local terms energy: -151.621211 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -436.783619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.783619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.783619 (E_RNA) where: Base-Base interactions energy: -290.804 where: short stacking energy: -127.949 Base-Backbone interact. energy: -1.787 local terms energy: -144.192236 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -31.485 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -200.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.996690 (E_RNA) where: Base-Base interactions energy: -96.585 where: short stacking energy: -65.940 Base-Backbone interact. energy: 0.494 local terms energy: -104.905446 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -259.323111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.323111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.323111 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -74.402 Base-Backbone interact. energy: -0.598 local terms energy: -107.693071 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -181.585987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.585987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.585987 (E_RNA) where: Base-Base interactions energy: -74.785 where: short stacking energy: -54.533 Base-Backbone interact. energy: -1.629 local terms energy: -105.172362 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: 3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -591.811517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811517 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -169.929 Base-Backbone interact. energy: -1.362 local terms energy: -194.241122 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -543.656465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.656465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.656465 (E_RNA) where: Base-Base interactions energy: -356.905 where: short stacking energy: -170.407 Base-Backbone interact. energy: 1.068 local terms energy: -187.819639 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.140 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: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -574.333933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.333933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.333933 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -156.771 Base-Backbone interact. energy: -1.233 local terms energy: -176.942735 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -461.176153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.176153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.176153 (E_RNA) where: Base-Base interactions energy: -292.954 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.445 local terms energy: -167.777278 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -435.218239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.218239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.218239 (E_RNA) where: Base-Base interactions energy: -282.422 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.262 local terms energy: -152.533540 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -439.205870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.205870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.205870 (E_RNA) where: Base-Base interactions energy: -287.492 where: short stacking energy: -152.081 Base-Backbone interact. energy: 0.463 local terms energy: -152.177347 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -436.176223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.176223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.176223 (E_RNA) where: Base-Base interactions energy: -274.077 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.428 local terms energy: -161.671106 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -35.463 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -176.484957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.484957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.484957 (E_RNA) where: Base-Base interactions energy: -65.657 where: short stacking energy: -63.609 Base-Backbone interact. energy: -0.584 local terms energy: -110.243312 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -253.198880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.198880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.198880 (E_RNA) where: Base-Base interactions energy: -146.928 where: short stacking energy: -61.011 Base-Backbone interact. energy: 0.984 local terms energy: -107.254551 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -182.197136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.197136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.197136 (E_RNA) where: Base-Base interactions energy: -74.349 where: short stacking energy: -63.146 Base-Backbone interact. energy: 0.827 local terms energy: -108.675896 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -9.613 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -589.299696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.299696 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -177.696 Base-Backbone interact. energy: -2.908 local terms energy: -182.238673 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -52.900 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -551.983908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.983908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.983908 (E_RNA) where: Base-Base interactions energy: -366.547 where: short stacking energy: -170.308 Base-Backbone interact. energy: -2.685 local terms energy: -182.751884 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -43.363 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -566.663822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663822 (E_RNA) where: Base-Base interactions energy: -394.241 where: short stacking energy: -161.450 Base-Backbone interact. energy: -1.528 local terms energy: -170.894921 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -40.492 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -465.892235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.892235 (E_RNA) where: Base-Base interactions energy: -302.949 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.350 local terms energy: -162.593272 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -27.473 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -462.044367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.044367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044367 (E_RNA) where: Base-Base interactions energy: -317.341 where: short stacking energy: -146.453 Base-Backbone interact. energy: 0.155 local terms energy: -144.858329 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -447.903363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.903363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.903363 (E_RNA) where: Base-Base interactions energy: -295.898 where: short stacking energy: -122.309 Base-Backbone interact. energy: -0.195 local terms energy: -151.810644 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -428.700384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.700384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.700384 (E_RNA) where: Base-Base interactions energy: -272.443 where: short stacking energy: -140.054 Base-Backbone interact. energy: -0.696 local terms energy: -155.561177 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -274.746071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.746071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.746071 (E_RNA) where: Base-Base interactions energy: -143.615 where: short stacking energy: -71.391 Base-Backbone interact. energy: -1.003 local terms energy: -130.128054 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.528 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -187.316331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.316331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.316331 (E_RNA) where: Base-Base interactions energy: -77.570 where: short stacking energy: -66.455 Base-Backbone interact. energy: 2.287 local terms energy: -112.033311 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -12.263 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -160.231680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.231680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.231680 (E_RNA) where: Base-Base interactions energy: -53.193 where: short stacking energy: -41.913 Base-Backbone interact. energy: -0.265 local terms energy: -106.774077 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.402 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -597.418169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.418169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.418169 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -176.392 Base-Backbone interact. energy: -1.551 local terms energy: -202.659805 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -52.757 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -552.574947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574947 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -158.302 Base-Backbone interact. energy: 0.754 local terms energy: -179.083242 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -558.934335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934335 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.977 local terms energy: -174.863073 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -42.883 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: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -471.029064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.029064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.029064 (E_RNA) where: Base-Base interactions energy: -306.916 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.547 local terms energy: -163.566294 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -42.163 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: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -451.673097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.673097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.673097 (E_RNA) where: Base-Base interactions energy: -306.249 where: short stacking energy: -138.499 Base-Backbone interact. energy: 0.293 local terms energy: -145.716686 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -431.589970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.589970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.589970 (E_RNA) where: Base-Base interactions energy: -284.054 where: short stacking energy: -120.187 Base-Backbone interact. energy: -0.328 local terms energy: -147.208084 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -447.643925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.643925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.643925 (E_RNA) where: Base-Base interactions energy: -282.820 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.415 local terms energy: -164.409619 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -36.568 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -271.167743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.167743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.167743 (E_RNA) where: Base-Base interactions energy: -152.879 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.500 local terms energy: -117.788191 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -175.307108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.307108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.307108 (E_RNA) where: Base-Base interactions energy: -54.573 where: short stacking energy: -52.062 Base-Backbone interact. energy: -3.112 local terms energy: -117.622311 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: 2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -159.743972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.743972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.743972 (E_RNA) where: Base-Base interactions energy: -67.937 where: short stacking energy: -54.895 Base-Backbone interact. energy: -1.835 local terms energy: -89.971943 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -8.206 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: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -583.070473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.070473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.070473 (E_RNA) where: Base-Base interactions energy: -383.165 where: short stacking energy: -166.409 Base-Backbone interact. energy: 0.188 local terms energy: -200.093434 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -50.157 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -577.102432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102432 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.696 local terms energy: -179.582935 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -557.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009783 (E_RNA) where: Base-Base interactions energy: -379.993 where: short stacking energy: -180.338 Base-Backbone interact. energy: -0.070 local terms energy: -176.946876 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -457.869840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.869840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.869840 (E_RNA) where: Base-Base interactions energy: -298.340 where: short stacking energy: -144.844 Base-Backbone interact. energy: -0.665 local terms energy: -158.864963 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -453.868609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.868609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.868609 (E_RNA) where: Base-Base interactions energy: -301.706 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.274 local terms energy: -151.888203 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -33.054 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -445.972009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.972009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.972009 (E_RNA) where: Base-Base interactions energy: -276.545 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.247 local terms energy: -169.180122 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -411.329337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.329337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.329337 (E_RNA) where: Base-Base interactions energy: -267.920 where: short stacking energy: -117.301 Base-Backbone interact. energy: -0.438 local terms energy: -142.971053 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -283.158034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.158034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.158034 (E_RNA) where: Base-Base interactions energy: -145.695 where: short stacking energy: -73.634 Base-Backbone interact. energy: -0.262 local terms energy: -137.200702 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -190.833309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.833309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.833309 (E_RNA) where: Base-Base interactions energy: -86.807 where: short stacking energy: -50.397 Base-Backbone interact. energy: 1.760 local terms energy: -105.785929 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -162.331963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.331963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.331963 (E_RNA) where: Base-Base interactions energy: -56.979 where: short stacking energy: -52.884 Base-Backbone interact. energy: -1.371 local terms energy: -103.981142 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -585.590624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590624 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -159.009 Base-Backbone interact. energy: -1.454 local terms energy: -177.111204 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -586.572812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.572812 (E_RNA) where: Base-Base interactions energy: -396.429 where: short stacking energy: -186.797 Base-Backbone interact. energy: -2.236 local terms energy: -187.907819 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -572.663617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663617 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.258 local terms energy: -196.083679 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -455.240637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.240637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240637 (E_RNA) where: Base-Base interactions energy: -300.981 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.282 local terms energy: -153.976884 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -479.728132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.728132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.728132 (E_RNA) where: Base-Base interactions energy: -320.305 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.315 local terms energy: -159.108272 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -456.375936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.375936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.375936 (E_RNA) where: Base-Base interactions energy: -291.269 where: short stacking energy: -144.105 Base-Backbone interact. energy: -0.164 local terms energy: -164.943144 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -409.242277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.242277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.242277 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -109.642 Base-Backbone interact. energy: -0.342 local terms energy: -152.205350 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -297.477573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.477573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.477573 (E_RNA) where: Base-Base interactions energy: -171.811 where: short stacking energy: -93.991 Base-Backbone interact. energy: -1.089 local terms energy: -124.576813 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -189.068474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.068474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.068474 (E_RNA) where: Base-Base interactions energy: -76.842 where: short stacking energy: -70.505 Base-Backbone interact. energy: -0.263 local terms energy: -111.963589 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: 3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -192.791444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.791444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.791444 (E_RNA) where: Base-Base interactions energy: -76.525 where: short stacking energy: -52.665 Base-Backbone interact. energy: -0.853 local terms energy: -115.412725 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -594.187698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187698 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -166.265 Base-Backbone interact. energy: -1.508 local terms energy: -176.833719 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -597.081438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081438 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -189.061 Base-Backbone interact. energy: -0.601 local terms energy: -197.366980 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -562.672743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.672743 (E_RNA) where: Base-Base interactions energy: -370.525 where: short stacking energy: -166.973 Base-Backbone interact. energy: -2.308 local terms energy: -189.839794 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -457.331415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.331415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.331415 (E_RNA) where: Base-Base interactions energy: -291.080 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.902 local terms energy: -165.348798 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -33.638 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: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -489.820637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.820637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.820637 (E_RNA) where: Base-Base interactions energy: -326.016 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.675 local terms energy: -163.129363 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -50.860 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -438.688666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.688666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.688666 (E_RNA) where: Base-Base interactions energy: -275.281 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.361 local terms energy: -163.046434 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -406.560146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.560146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.560146 (E_RNA) where: Base-Base interactions energy: -267.850 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.587 local terms energy: -138.123460 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -29.552 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: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -268.584644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.584644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.584644 (E_RNA) where: Base-Base interactions energy: -150.828 where: short stacking energy: -86.645 Base-Backbone interact. energy: 1.569 local terms energy: -119.325874 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -20.536 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: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -179.593636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.593636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.593636 (E_RNA) where: Base-Base interactions energy: -81.264 where: short stacking energy: -58.580 Base-Backbone interact. energy: 1.601 local terms energy: -99.930421 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -19.651 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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -175.852427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.852427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.852427 (E_RNA) where: Base-Base interactions energy: -71.743 where: short stacking energy: -47.365 Base-Backbone interact. energy: -0.421 local terms energy: -103.688073 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: 10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -592.023792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.023792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.023792 (E_RNA) where: Base-Base interactions energy: -395.049 where: short stacking energy: -178.120 Base-Backbone interact. energy: -0.853 local terms energy: -196.121620 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -55.090 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: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -582.371276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371276 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -163.408 Base-Backbone interact. energy: 0.280 local terms energy: -173.275514 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -578.527723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.527723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527723 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -183.400 Base-Backbone interact. energy: -1.416 local terms energy: -175.315178 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -454.404724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.404724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.404724 (E_RNA) where: Base-Base interactions energy: -293.077 where: short stacking energy: -146.141 Base-Backbone interact. energy: -1.137 local terms energy: -160.190807 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -36.797 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -479.988290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.988290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.988290 (E_RNA) where: Base-Base interactions energy: -309.486 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.238 local terms energy: -170.264084 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -22.562 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -439.894150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.894150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.894150 (E_RNA) where: Base-Base interactions energy: -299.274 where: short stacking energy: -130.922 Base-Backbone interact. energy: -1.446 local terms energy: -139.174944 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -26.167 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -394.775331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.775331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.775331 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -119.167 Base-Backbone interact. energy: 2.958 local terms energy: -135.683691 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -268.690349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.690349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.690349 (E_RNA) where: Base-Base interactions energy: -147.829 where: short stacking energy: -89.562 Base-Backbone interact. energy: -0.704 local terms energy: -120.157107 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -13.569 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -196.022768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.022768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.022768 (E_RNA) where: Base-Base interactions energy: -77.009 where: short stacking energy: -50.489 Base-Backbone interact. energy: 1.137 local terms energy: -120.150224 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -157.316306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.316306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.316306 (E_RNA) where: Base-Base interactions energy: -56.493 where: short stacking energy: -50.891 Base-Backbone interact. energy: -0.246 local terms energy: -100.576785 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -585.382790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.382790 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.947 local terms energy: -203.826707 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -578.553648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553648 (E_RNA) where: Base-Base interactions energy: -389.060 where: short stacking energy: -177.887 Base-Backbone interact. energy: -0.821 local terms energy: -188.672844 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -549.062756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.062756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062756 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.311 local terms energy: -167.230392 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -496.098888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.098888 (E_RNA) where: Base-Base interactions energy: -326.137 where: short stacking energy: -164.423 Base-Backbone interact. energy: -1.389 local terms energy: -168.572873 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -444.500296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.500296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.500296 (E_RNA) where: Base-Base interactions energy: -279.440 where: short stacking energy: -138.586 Base-Backbone interact. energy: 0.967 local terms energy: -166.026809 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -39.206 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -435.790741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.790741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.790741 (E_RNA) where: Base-Base interactions energy: -276.795 where: short stacking energy: -119.900 Base-Backbone interact. energy: -0.190 local terms energy: -158.805783 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -391.435855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.435855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.435855 (E_RNA) where: Base-Base interactions energy: -255.501 where: short stacking energy: -107.053 Base-Backbone interact. energy: 0.475 local terms energy: -136.409726 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -257.608247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.608247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.608247 (E_RNA) where: Base-Base interactions energy: -141.443 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.479 local terms energy: -115.686227 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -193.608047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.608047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.608047 (E_RNA) where: Base-Base interactions energy: -67.441 where: short stacking energy: -60.318 Base-Backbone interact. energy: -0.278 local terms energy: -125.888610 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -159.499061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.499061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.499061 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -40.107 Base-Backbone interact. energy: -0.404 local terms energy: -114.527661 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -601.707144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.707144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.707144 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -182.657 Base-Backbone interact. energy: 3.670 local terms energy: -186.862879 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -589.863753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.863753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863753 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -179.264 Base-Backbone interact. energy: -1.520 local terms energy: -197.394993 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -503.415956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.415956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.415956 (E_RNA) where: Base-Base interactions energy: -316.619 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.986 local terms energy: -185.810416 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -526.519837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.519837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.519837 (E_RNA) where: Base-Base interactions energy: -366.511 where: short stacking energy: -153.288 Base-Backbone interact. energy: 0.747 local terms energy: -160.756200 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -473.321076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.321076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.321076 (E_RNA) where: Base-Base interactions energy: -309.575 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.722 local terms energy: -163.024402 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -425.370257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.370257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.370257 (E_RNA) where: Base-Base interactions energy: -285.314 where: short stacking energy: -128.645 Base-Backbone interact. energy: -0.562 local terms energy: -139.494088 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -416.843430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.843430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.843430 (E_RNA) where: Base-Base interactions energy: -270.636 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.060 local terms energy: -146.147460 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -31.901 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -278.927243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.927243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.927243 (E_RNA) where: Base-Base interactions energy: -153.823 where: short stacking energy: -75.659 Base-Backbone interact. energy: -0.615 local terms energy: -124.489533 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -179.761225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.761225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.761225 (E_RNA) where: Base-Base interactions energy: -78.362 where: short stacking energy: -50.070 Base-Backbone interact. energy: -1.067 local terms energy: -100.331452 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -170.148720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.148720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.148720 (E_RNA) where: Base-Base interactions energy: -62.808 where: short stacking energy: -61.750 Base-Backbone interact. energy: 0.034 local terms energy: -107.375058 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -13.859 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -602.993042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.993042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993042 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -184.726 Base-Backbone interact. energy: 0.396 local terms energy: -194.668451 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -575.323355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323355 (E_RNA) where: Base-Base interactions energy: -381.948 where: short stacking energy: -185.227 Base-Backbone interact. energy: -1.029 local terms energy: -192.346246 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -55.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -496.607230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.607230 (E_RNA) where: Base-Base interactions energy: -333.191 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.484 local terms energy: -162.932338 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -509.849907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.849907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.849907 (E_RNA) where: Base-Base interactions energy: -340.842 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.323 local terms energy: -168.685286 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -32.596 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -463.875851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.875851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.875851 (E_RNA) where: Base-Base interactions energy: -308.855 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.253 local terms energy: -154.768020 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -434.230214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.230214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.230214 (E_RNA) where: Base-Base interactions energy: -280.852 where: short stacking energy: -129.020 Base-Backbone interact. energy: -0.088 local terms energy: -153.289950 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -38.640 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -399.361619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.361619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.361619 (E_RNA) where: Base-Base interactions energy: -250.710 where: short stacking energy: -98.350 Base-Backbone interact. energy: -0.679 local terms energy: -147.971902 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -183.810207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.810207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.810207 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -60.119 Base-Backbone interact. energy: -0.608 local terms energy: -116.986919 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -16.177 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -252.802763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.802763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.802763 (E_RNA) where: Base-Base interactions energy: -143.891 where: short stacking energy: -72.655 Base-Backbone interact. energy: 0.561 local terms energy: -109.473064 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -8.587 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -155.475241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.475241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.475241 (E_RNA) where: Base-Base interactions energy: -64.903 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.603 local terms energy: -89.969698 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: 5.927 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: 264 Temperature: 0.900000 Total energy: -594.057669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.057669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057669 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -162.407 Base-Backbone interact. energy: -1.254 local terms energy: -194.284946 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -46.170 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -586.911385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911385 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -179.726 Base-Backbone interact. energy: -1.138 local terms energy: -182.009809 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.296 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -539.344336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344336 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.909 local terms energy: -173.394594 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -23.987 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -498.715042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.715042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.715042 (E_RNA) where: Base-Base interactions energy: -312.550 where: short stacking energy: -152.790 Base-Backbone interact. energy: -1.108 local terms energy: -185.056917 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -452.077756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.077756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.077756 (E_RNA) where: Base-Base interactions energy: -285.568 where: short stacking energy: -132.336 Base-Backbone interact. energy: -0.931 local terms energy: -165.578492 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -404.768361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.768361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.768361 (E_RNA) where: Base-Base interactions energy: -251.606 where: short stacking energy: -114.034 Base-Backbone interact. energy: -1.399 local terms energy: -151.763477 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -425.872600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.872600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.872600 (E_RNA) where: Base-Base interactions energy: -286.677 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.163 local terms energy: -139.032185 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -206.154086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.154086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.154086 (E_RNA) where: Base-Base interactions energy: -87.489 where: short stacking energy: -68.118 Base-Backbone interact. energy: 0.097 local terms energy: -118.762468 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -273.040144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.040144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.040144 (E_RNA) where: Base-Base interactions energy: -141.486 where: short stacking energy: -65.093 Base-Backbone interact. energy: 0.060 local terms energy: -131.613271 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -161.083255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.083255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.083255 (E_RNA) where: Base-Base interactions energy: -53.893 where: short stacking energy: -50.639 Base-Backbone interact. energy: 3.086 local terms energy: -110.275360 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -22.344 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -588.435430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.435430 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -162.977 Base-Backbone interact. energy: -2.560 local terms energy: -181.434563 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -51.301 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -566.510275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.510275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.510275 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.157 local terms energy: -187.831857 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -47.772 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -541.795000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.795000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.795000 (E_RNA) where: Base-Base interactions energy: -373.396 where: short stacking energy: -154.332 Base-Backbone interact. energy: -2.464 local terms energy: -165.935464 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -508.864894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.864894 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.782 local terms energy: -175.480176 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -450.599990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.599990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.599990 (E_RNA) where: Base-Base interactions energy: -293.408 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.442 local terms energy: -156.749976 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -31.116 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -433.333593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.333593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.333593 (E_RNA) where: Base-Base interactions energy: -295.055 where: short stacking energy: -117.213 Base-Backbone interact. energy: -2.206 local terms energy: -136.072578 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -403.950388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.950388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.950388 (E_RNA) where: Base-Base interactions energy: -254.610 where: short stacking energy: -116.537 Base-Backbone interact. energy: -0.541 local terms energy: -148.799776 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -274.565652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.565652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.565652 (E_RNA) where: Base-Base interactions energy: -146.186 where: short stacking energy: -71.715 Base-Backbone interact. energy: 0.697 local terms energy: -129.076751 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -12.900 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -180.403239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.403239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.403239 (E_RNA) where: Base-Base interactions energy: -62.453 where: short stacking energy: -31.687 Base-Backbone interact. energy: -0.853 local terms energy: -117.097289 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -7.223 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -163.260077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.260077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.260077 (E_RNA) where: Base-Base interactions energy: -61.175 where: short stacking energy: -48.407 Base-Backbone interact. energy: -0.775 local terms energy: -101.309789 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: 3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -601.631642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.631642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.631642 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -193.976 Base-Backbone interact. energy: -0.771 local terms energy: -197.423958 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -569.516007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516007 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.336 local terms energy: -185.577780 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -563.477128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477128 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.836 local terms energy: -173.849504 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -493.630482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.630482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.630482 (E_RNA) where: Base-Base interactions energy: -305.280 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.977 local terms energy: -187.372901 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -453.677372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.677372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.677372 (E_RNA) where: Base-Base interactions energy: -287.867 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.321 local terms energy: -165.488891 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -428.525478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.525478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.525478 (E_RNA) where: Base-Base interactions energy: -285.953 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.391 local terms energy: -142.181502 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -297.867230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.867230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.867230 (E_RNA) where: Base-Base interactions energy: -166.905 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.515 local terms energy: -130.447070 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -394.687288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.687288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.687288 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -105.173 Base-Backbone interact. energy: -1.522 local terms energy: -140.043939 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -182.999601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.999601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.999601 (E_RNA) where: Base-Base interactions energy: -76.212 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.893 local terms energy: -105.895219 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -20.292 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -166.364092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.364092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.364092 (E_RNA) where: Base-Base interactions energy: -71.486 where: short stacking energy: -67.341 Base-Backbone interact. energy: -1.100 local terms energy: -93.777572 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: 0.809 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -611.060181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.060181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.060181 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -190.933 Base-Backbone interact. energy: -1.619 local terms energy: -203.126107 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -54.750 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -567.308436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.308436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308436 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.862 local terms energy: -180.453816 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -565.237512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.237512 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -171.348 Base-Backbone interact. energy: -2.207 local terms energy: -188.082584 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -495.320056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.320056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.320056 (E_RNA) where: Base-Base interactions energy: -317.348 where: short stacking energy: -157.768 Base-Backbone interact. energy: 0.211 local terms energy: -178.182491 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -447.242504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.242504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.242504 (E_RNA) where: Base-Base interactions energy: -300.017 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.360 local terms energy: -146.865456 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -416.518527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.518527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.518527 (E_RNA) where: Base-Base interactions energy: -277.216 where: short stacking energy: -120.402 Base-Backbone interact. energy: 0.431 local terms energy: -139.733146 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -304.432323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.432323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.432323 (E_RNA) where: Base-Base interactions energy: -178.644 where: short stacking energy: -102.860 Base-Backbone interact. energy: 1.513 local terms energy: -127.301509 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -407.742045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.742045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.742045 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -121.182 Base-Backbone interact. energy: -0.351 local terms energy: -146.407077 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -197.276741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.276741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.276741 (E_RNA) where: Base-Base interactions energy: -103.552 where: short stacking energy: -90.503 Base-Backbone interact. energy: 1.103 local terms energy: -94.827242 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -167.733129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.733129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.733129 (E_RNA) where: Base-Base interactions energy: -67.556 where: short stacking energy: -62.735 Base-Backbone interact. energy: -0.271 local terms energy: -99.906391 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -601.043200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.043200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043200 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -190.370 Base-Backbone interact. energy: -0.433 local terms energy: -197.947822 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -56.317 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -572.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.950739 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.844 local terms energy: -182.419435 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -569.790872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790872 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.598 local terms energy: -188.770832 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -498.977894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.977894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.977894 (E_RNA) where: Base-Base interactions energy: -315.636 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.327 local terms energy: -183.015092 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.005 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -465.649159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.649159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.649159 (E_RNA) where: Base-Base interactions energy: -300.742 where: short stacking energy: -144.653 Base-Backbone interact. energy: -1.173 local terms energy: -163.734611 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -444.828036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.828036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.828036 (E_RNA) where: Base-Base interactions energy: -281.415 where: short stacking energy: -124.519 Base-Backbone interact. energy: 0.987 local terms energy: -164.400549 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -32.167 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -430.842473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.842473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.842473 (E_RNA) where: Base-Base interactions energy: -276.334 where: short stacking energy: -126.199 Base-Backbone interact. energy: 0.895 local terms energy: -155.403505 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -283.107141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.107141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.107141 (E_RNA) where: Base-Base interactions energy: -170.939 where: short stacking energy: -104.961 Base-Backbone interact. energy: 4.680 local terms energy: -116.848528 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -187.285139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.285139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.285139 (E_RNA) where: Base-Base interactions energy: -63.604 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.201 local terms energy: -123.479522 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -20.559 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -154.964384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.964384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.964384 (E_RNA) where: Base-Base interactions energy: -71.920 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.799 local terms energy: -82.244833 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: 1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -584.140132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.140132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140132 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -182.025 Base-Backbone interact. energy: -1.476 local terms energy: -188.798249 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -567.671106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.671106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671106 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -176.685 Base-Backbone interact. energy: -1.475 local terms energy: -179.325965 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -50.092 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: 269 Temperature: 1.000000 Total energy: -545.201797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.201797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.201797 (E_RNA) where: Base-Base interactions energy: -368.675 where: short stacking energy: -149.280 Base-Backbone interact. energy: 0.103 local terms energy: -176.629885 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -500.380383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.380383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.380383 (E_RNA) where: Base-Base interactions energy: -318.281 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.511 local terms energy: -181.587796 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.172 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -450.158715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.158715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.158715 (E_RNA) where: Base-Base interactions energy: -288.343 where: short stacking energy: -139.619 Base-Backbone interact. energy: 0.780 local terms energy: -162.595718 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -35.220 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -449.406271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.406271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.406271 (E_RNA) where: Base-Base interactions energy: -292.607 where: short stacking energy: -127.875 Base-Backbone interact. energy: -0.473 local terms energy: -156.325496 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -424.909741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.909741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.909741 (E_RNA) where: Base-Base interactions energy: -264.014 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.807 local terms energy: -160.088668 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -286.443399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.443399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.443399 (E_RNA) where: Base-Base interactions energy: -159.201 where: short stacking energy: -83.741 Base-Backbone interact. energy: -0.918 local terms energy: -126.324255 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -182.490686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.490686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.490686 (E_RNA) where: Base-Base interactions energy: -72.002 where: short stacking energy: -56.668 Base-Backbone interact. energy: -0.072 local terms energy: -110.416530 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -161.513285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.513285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.513285 (E_RNA) where: Base-Base interactions energy: -45.329 where: short stacking energy: -41.266 Base-Backbone interact. energy: -0.541 local terms energy: -115.643771 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -593.038600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.038600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038600 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -186.832 Base-Backbone interact. energy: -0.147 local terms energy: -196.831869 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -56.773 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: 270 Temperature: 0.950000 Total energy: -586.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978530 (E_RNA) where: Base-Base interactions energy: -382.562 where: short stacking energy: -167.875 Base-Backbone interact. energy: 0.445 local terms energy: -204.861316 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -560.288226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.288226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288226 (E_RNA) where: Base-Base interactions energy: -385.026 where: short stacking energy: -152.114 Base-Backbone interact. energy: 0.180 local terms energy: -175.442490 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -492.737146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.737146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.737146 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.221 local terms energy: -164.332109 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -428.092073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.092073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.092073 (E_RNA) where: Base-Base interactions energy: -272.148 where: short stacking energy: -124.313 Base-Backbone interact. energy: -0.868 local terms energy: -155.075872 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -445.794202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.794202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.794202 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.658 local terms energy: -148.074461 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -416.641287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.641287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.641287 (E_RNA) where: Base-Base interactions energy: -276.548 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.323 local terms energy: -139.769996 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -293.917456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.917456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.917456 (E_RNA) where: Base-Base interactions energy: -174.735 where: short stacking energy: -88.396 Base-Backbone interact. energy: -1.422 local terms energy: -117.760754 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -189.256637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.256637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.256637 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.939 local terms energy: -118.718682 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: 2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -229.308649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.308649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.308649 (E_RNA) where: Base-Base interactions energy: -111.544 where: short stacking energy: -72.209 Base-Backbone interact. energy: 0.219 local terms energy: -117.983892 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -594.397585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.397585 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -181.443 Base-Backbone interact. energy: -0.396 local terms energy: -203.975645 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -576.707022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707022 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -176.682 Base-Backbone interact. energy: -1.307 local terms energy: -186.120625 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -54.091 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -567.590739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.590739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590739 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.390 local terms energy: -168.010378 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -503.192941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.192941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.192941 (E_RNA) where: Base-Base interactions energy: -318.847 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.658 local terms energy: -183.688092 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -430.536159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.536159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.536159 (E_RNA) where: Base-Base interactions energy: -276.646 where: short stacking energy: -116.000 Base-Backbone interact. energy: -0.296 local terms energy: -153.593832 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -26.069 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -435.513945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.513945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.513945 (E_RNA) where: Base-Base interactions energy: -289.389 where: short stacking energy: -123.530 Base-Backbone interact. energy: 1.101 local terms energy: -147.225947 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -388.717667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.717667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.717667 (E_RNA) where: Base-Base interactions energy: -247.583 where: short stacking energy: -96.538 Base-Backbone interact. energy: -0.519 local terms energy: -140.615585 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -15.321 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: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -281.657533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.657533 (E_RNA) where: Base-Base interactions energy: -147.516 where: short stacking energy: -93.840 Base-Backbone interact. energy: -0.358 local terms energy: -133.782832 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -172.661169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.661169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.661169 (E_RNA) where: Base-Base interactions energy: -77.822 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.991 local terms energy: -93.848708 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -0.022 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -196.369480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.369480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.369480 (E_RNA) where: Base-Base interactions energy: -85.996 where: short stacking energy: -48.197 Base-Backbone interact. energy: -1.530 local terms energy: -108.843098 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -571.077316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077316 (E_RNA) where: Base-Base interactions energy: -385.781 where: short stacking energy: -169.502 Base-Backbone interact. energy: -1.143 local terms energy: -184.153672 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -591.727019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.727019 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -177.231 Base-Backbone interact. energy: -0.176 local terms energy: -184.604943 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -560.343796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.343796 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.469 local terms energy: -166.619736 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -494.094364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.094364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.094364 (E_RNA) where: Base-Base interactions energy: -324.592 where: short stacking energy: -170.360 Base-Backbone interact. energy: 0.067 local terms energy: -169.569970 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -457.340183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.340183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.340183 (E_RNA) where: Base-Base interactions energy: -304.806 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.547 local terms energy: -151.987283 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -434.941360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.941360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.941360 (E_RNA) where: Base-Base interactions energy: -300.810 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.293 local terms energy: -133.838632 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -416.934806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.934806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.934806 (E_RNA) where: Base-Base interactions energy: -272.818 where: short stacking energy: -110.137 Base-Backbone interact. energy: -1.759 local terms energy: -142.358064 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -278.783752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.783752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.783752 (E_RNA) where: Base-Base interactions energy: -151.565 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.539 local terms energy: -126.680692 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -10.431 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: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -185.951443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.951443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.951443 (E_RNA) where: Base-Base interactions energy: -76.593 where: short stacking energy: -50.484 Base-Backbone interact. energy: -1.122 local terms energy: -108.237071 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: 6.211 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: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -157.245699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.245699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.245699 (E_RNA) where: Base-Base interactions energy: -49.927 where: short stacking energy: -39.607 Base-Backbone interact. energy: -0.768 local terms energy: -106.550501 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -574.909305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.909305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.909305 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -184.271 Base-Backbone interact. energy: -0.927 local terms energy: -189.048170 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -48.668 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -583.046991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.046991 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -172.823 Base-Backbone interact. energy: -1.313 local terms energy: -172.015849 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.622 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -571.742491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.742491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742491 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.955 local terms energy: -185.985208 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -464.652797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.652797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.652797 (E_RNA) where: Base-Base interactions energy: -310.659 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.469 local terms energy: -153.524062 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -34.364 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -469.454039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.454039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.454039 (E_RNA) where: Base-Base interactions energy: -304.488 where: short stacking energy: -152.103 Base-Backbone interact. energy: -1.056 local terms energy: -163.909692 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -436.758795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.758795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.758795 (E_RNA) where: Base-Base interactions energy: -289.642 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.300 local terms energy: -146.816798 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -396.811956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.811956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.811956 (E_RNA) where: Base-Base interactions energy: -260.038 where: short stacking energy: -123.114 Base-Backbone interact. energy: 2.749 local terms energy: -139.523591 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -267.603839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.603839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.603839 (E_RNA) where: Base-Base interactions energy: -157.678 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.890 local terms energy: -109.035521 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -174.747412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.747412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.747412 (E_RNA) where: Base-Base interactions energy: -68.304 where: short stacking energy: -56.977 Base-Backbone interact. energy: 0.363 local terms energy: -106.805980 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -166.704193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.704193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.704193 (E_RNA) where: Base-Base interactions energy: -58.233 where: short stacking energy: -53.771 Base-Backbone interact. energy: -0.075 local terms energy: -108.396873 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -580.978579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978579 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -160.697 Base-Backbone interact. energy: -2.789 local terms energy: -176.955667 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -42.267 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -575.649254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649254 (E_RNA) where: Base-Base interactions energy: -392.852 where: short stacking energy: -188.427 Base-Backbone interact. energy: -0.609 local terms energy: -182.187768 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -559.490761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490761 (E_RNA) where: Base-Base interactions energy: -386.180 where: short stacking energy: -171.056 Base-Backbone interact. energy: -1.402 local terms energy: -171.909562 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -456.642111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.642111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.642111 (E_RNA) where: Base-Base interactions energy: -284.508 where: short stacking energy: -136.206 Base-Backbone interact. energy: 0.285 local terms energy: -172.419168 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -474.635567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.635567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.635567 (E_RNA) where: Base-Base interactions energy: -300.681 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.679 local terms energy: -173.276469 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -25.425 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -439.444205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.444205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.444205 (E_RNA) where: Base-Base interactions energy: -288.935 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.943 local terms energy: -149.566464 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -400.629850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.629850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.629850 (E_RNA) where: Base-Base interactions energy: -264.482 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.253 local terms energy: -135.894720 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -255.681171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.681171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.681171 (E_RNA) where: Base-Base interactions energy: -135.158 where: short stacking energy: -78.496 Base-Backbone interact. energy: -0.378 local terms energy: -120.144976 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -178.953977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.953977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.953977 (E_RNA) where: Base-Base interactions energy: -83.576 where: short stacking energy: -47.394 Base-Backbone interact. energy: 0.881 local terms energy: -96.259080 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: 7.745 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -167.349926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.349926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.349926 (E_RNA) where: Base-Base interactions energy: -49.966 where: short stacking energy: -49.966 Base-Backbone interact. energy: 0.713 local terms energy: -118.096756 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -580.930865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930865 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -163.111 Base-Backbone interact. energy: -1.172 local terms energy: -185.369467 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -576.839263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839263 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.904 local terms energy: -183.998433 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -542.746662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.746662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.746662 (E_RNA) where: Base-Base interactions energy: -366.880 where: short stacking energy: -156.165 Base-Backbone interact. energy: -1.355 local terms energy: -174.512483 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -510.165305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.165305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.165305 (E_RNA) where: Base-Base interactions energy: -318.063 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.020 local terms energy: -192.083075 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -450.810151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.810151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.810151 (E_RNA) where: Base-Base interactions energy: -288.080 where: short stacking energy: -135.879 Base-Backbone interact. energy: -1.443 local terms energy: -161.287894 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -427.819456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.819456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.819456 (E_RNA) where: Base-Base interactions energy: -272.436 where: short stacking energy: -130.328 Base-Backbone interact. energy: -1.043 local terms energy: -154.340273 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -424.071143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.071143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.071143 (E_RNA) where: Base-Base interactions energy: -284.101 where: short stacking energy: -125.536 Base-Backbone interact. energy: -1.478 local terms energy: -138.491758 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -251.978887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.978887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.978887 (E_RNA) where: Base-Base interactions energy: -135.401 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.514 local terms energy: -116.063822 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -201.729868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.729868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.729868 (E_RNA) where: Base-Base interactions energy: -91.862 where: short stacking energy: -78.752 Base-Backbone interact. energy: 1.987 local terms energy: -111.854638 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -10.591 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -162.446822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.446822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.446822 (E_RNA) where: Base-Base interactions energy: -52.667 where: short stacking energy: -43.921 Base-Backbone interact. energy: -1.009 local terms energy: -108.771023 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: 6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -585.149593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.149593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149593 (E_RNA) where: Base-Base interactions energy: -389.293 where: short stacking energy: -179.492 Base-Backbone interact. energy: -0.861 local terms energy: -194.995099 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -53.529 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -568.353174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.353174 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.733 local terms energy: -173.387839 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -517.732904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.732904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.732904 (E_RNA) where: Base-Base interactions energy: -329.036 where: short stacking energy: -179.244 Base-Backbone interact. energy: -0.039 local terms energy: -188.657939 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -524.823384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.823384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.823384 (E_RNA) where: Base-Base interactions energy: -363.721 where: short stacking energy: -149.685 Base-Backbone interact. energy: -1.310 local terms energy: -159.792458 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -33.995 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -466.610955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.610955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.610955 (E_RNA) where: Base-Base interactions energy: -313.474 where: short stacking energy: -129.747 Base-Backbone interact. energy: -0.274 local terms energy: -152.862747 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -32.007 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -416.386941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.386941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.386941 (E_RNA) where: Base-Base interactions energy: -270.554 where: short stacking energy: -141.476 Base-Backbone interact. energy: 0.627 local terms energy: -146.459443 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -418.118829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.118829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.118829 (E_RNA) where: Base-Base interactions energy: -277.920 where: short stacking energy: -118.149 Base-Backbone interact. energy: -1.557 local terms energy: -138.642054 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -249.756841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.756841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.756841 (E_RNA) where: Base-Base interactions energy: -136.693 where: short stacking energy: -68.841 Base-Backbone interact. energy: 0.923 local terms energy: -113.986886 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -185.000792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.000792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.000792 (E_RNA) where: Base-Base interactions energy: -69.472 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.511 local terms energy: -115.018024 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -5.927 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -163.469169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.469169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.469169 (E_RNA) where: Base-Base interactions energy: -52.203 where: short stacking energy: -49.324 Base-Backbone interact. energy: 0.462 local terms energy: -111.728315 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -584.694544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.694544 (E_RNA) where: Base-Base interactions energy: -393.575 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.849 local terms energy: -190.270758 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -586.978348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978348 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.578 local terms energy: -192.515986 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -511.030321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.030321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.030321 (E_RNA) where: Base-Base interactions energy: -325.004 where: short stacking energy: -165.777 Base-Backbone interact. energy: -1.850 local terms energy: -184.176122 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -532.639927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.639927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.639927 (E_RNA) where: Base-Base interactions energy: -348.384 where: short stacking energy: -148.612 Base-Backbone interact. energy: -1.084 local terms energy: -183.172069 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -44.487 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -485.434236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.434236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.434236 (E_RNA) where: Base-Base interactions energy: -319.510 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.865 local terms energy: -165.059196 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -444.092861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.092861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.092861 (E_RNA) where: Base-Base interactions energy: -292.709 where: short stacking energy: -133.206 Base-Backbone interact. energy: 0.456 local terms energy: -151.840029 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -393.726056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.726056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.726056 (E_RNA) where: Base-Base interactions energy: -259.614 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.763 local terms energy: -133.349075 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -264.532662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.532662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.532662 (E_RNA) where: Base-Base interactions energy: -144.667 where: short stacking energy: -72.318 Base-Backbone interact. energy: -0.866 local terms energy: -118.999396 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -198.963380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.963380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.963380 (E_RNA) where: Base-Base interactions energy: -96.448 where: short stacking energy: -62.526 Base-Backbone interact. energy: 2.224 local terms energy: -104.739420 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -196.481788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.481788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.481788 (E_RNA) where: Base-Base interactions energy: -94.330 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.509 local terms energy: -101.642128 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -0.390 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -572.712767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.712767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.712767 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -181.262 Base-Backbone interact. energy: -1.278 local terms energy: -188.517542 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -53.575 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -575.292469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.292469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.292469 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -181.118 Base-Backbone interact. energy: -0.279 local terms energy: -181.652095 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -570.495900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495900 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -178.124 Base-Backbone interact. energy: 1.608 local terms energy: -180.585409 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -485.981842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.981842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981842 (E_RNA) where: Base-Base interactions energy: -315.711 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.502 local terms energy: -169.768791 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -485.084100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.084100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.084100 (E_RNA) where: Base-Base interactions energy: -334.731 where: short stacking energy: -154.358 Base-Backbone interact. energy: 0.028 local terms energy: -150.381400 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -429.337971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.337971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.337971 (E_RNA) where: Base-Base interactions energy: -284.315 where: short stacking energy: -114.095 Base-Backbone interact. energy: -3.080 local terms energy: -141.942930 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -412.092881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.092881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.092881 (E_RNA) where: Base-Base interactions energy: -271.250 where: short stacking energy: -128.089 Base-Backbone interact. energy: -0.818 local terms energy: -140.025391 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -29.086 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: 278 Temperature: 1.250000 Total energy: -269.534471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.534471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.534471 (E_RNA) where: Base-Base interactions energy: -157.168 where: short stacking energy: -79.452 Base-Backbone interact. energy: -0.922 local terms energy: -111.444107 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -174.246167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.246167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.246167 (E_RNA) where: Base-Base interactions energy: -74.365 where: short stacking energy: -72.835 Base-Backbone interact. energy: -0.423 local terms energy: -99.457235 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -178.054125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.054125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.054125 (E_RNA) where: Base-Base interactions energy: -56.663 where: short stacking energy: -53.054 Base-Backbone interact. energy: 0.108 local terms energy: -121.498481 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -7.390 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -582.362090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362090 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.143 local terms energy: -191.464925 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -574.426354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426354 (E_RNA) where: Base-Base interactions energy: -390.739 where: short stacking energy: -177.343 Base-Backbone interact. energy: 1.025 local terms energy: -184.712469 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.682 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -562.025378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025378 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -159.474 Base-Backbone interact. energy: -1.080 local terms energy: -186.200842 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -47.402 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -493.928221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.928221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.928221 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.712 local terms energy: -173.600223 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -486.343138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.343138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.343138 (E_RNA) where: Base-Base interactions energy: -310.550 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.920 local terms energy: -174.873009 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -417.081917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.081917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.081917 (E_RNA) where: Base-Base interactions energy: -292.337 where: short stacking energy: -125.651 Base-Backbone interact. energy: 0.161 local terms energy: -124.906013 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -428.716469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.716469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.716469 (E_RNA) where: Base-Base interactions energy: -284.803 where: short stacking energy: -125.679 Base-Backbone interact. energy: -1.132 local terms energy: -142.781299 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -268.752606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.752606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.752606 (E_RNA) where: Base-Base interactions energy: -143.772 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.291 local terms energy: -124.688999 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -178.049887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.049887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.049887 (E_RNA) where: Base-Base interactions energy: -62.098 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.406 local terms energy: -115.545804 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -158.767497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.767497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.767497 (E_RNA) where: Base-Base interactions energy: -60.091 where: short stacking energy: -45.255 Base-Backbone interact. energy: -0.093 local terms energy: -98.583229 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: 9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -582.540405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540405 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -181.262 Base-Backbone interact. energy: -1.920 local terms energy: -187.066390 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -584.064730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.064730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064730 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -158.046 Base-Backbone interact. energy: 1.145 local terms energy: -171.296184 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -556.174427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.174427 (E_RNA) where: Base-Base interactions energy: -370.107 where: short stacking energy: -166.170 Base-Backbone interact. energy: -1.910 local terms energy: -184.157771 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -492.816492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.816492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.816492 (E_RNA) where: Base-Base interactions energy: -334.273 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.795 local terms energy: -157.748731 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -473.232266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.232266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.232266 (E_RNA) where: Base-Base interactions energy: -312.617 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.909 local terms energy: -159.706430 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -424.293142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.293142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.293142 (E_RNA) where: Base-Base interactions energy: -272.152 where: short stacking energy: -126.728 Base-Backbone interact. energy: -2.057 local terms energy: -150.084327 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -23.961 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -416.871859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.871859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.871859 (E_RNA) where: Base-Base interactions energy: -278.146 where: short stacking energy: -122.497 Base-Backbone interact. energy: 1.677 local terms energy: -140.403143 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -254.725116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.725116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.725116 (E_RNA) where: Base-Base interactions energy: -125.102 where: short stacking energy: -79.792 Base-Backbone interact. energy: -0.505 local terms energy: -129.117833 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -193.352681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.352681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.352681 (E_RNA) where: Base-Base interactions energy: -69.463 where: short stacking energy: -64.791 Base-Backbone interact. energy: 0.604 local terms energy: -124.493793 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -161.677020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.677020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.677020 (E_RNA) where: Base-Base interactions energy: -64.885 where: short stacking energy: -47.605 Base-Backbone interact. energy: -1.759 local terms energy: -95.032653 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: 4.695 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: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -596.855158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.855158 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -193.722 Base-Backbone interact. energy: -0.439 local terms energy: -196.067326 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -56.315 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -574.699523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.699523 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -165.108 Base-Backbone interact. energy: 1.846 local terms energy: -172.334367 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -42.868 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -573.733969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733969 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -163.190 Base-Backbone interact. energy: -1.422 local terms energy: -185.943802 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -45.760 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: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -504.840117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.840117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840117 (E_RNA) where: Base-Base interactions energy: -340.654 where: short stacking energy: -158.931 Base-Backbone interact. energy: -1.266 local terms energy: -162.920383 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -40.080 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -469.039895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.039895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.039895 (E_RNA) where: Base-Base interactions energy: -299.122 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.086 local terms energy: -169.831207 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -411.387965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.387965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.387965 (E_RNA) where: Base-Base interactions energy: -275.165 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.302 local terms energy: -135.921129 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -23.468 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -410.404389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.404389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.404389 (E_RNA) where: Base-Base interactions energy: -262.686 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.410 local terms energy: -147.308455 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -254.610176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.610176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.610176 (E_RNA) where: Base-Base interactions energy: -144.424 where: short stacking energy: -89.037 Base-Backbone interact. energy: 0.780 local terms energy: -110.965644 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -176.949991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.949991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.949991 (E_RNA) where: Base-Base interactions energy: -73.012 where: short stacking energy: -51.465 Base-Backbone interact. energy: -0.748 local terms energy: -103.189752 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: 4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -164.383839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.383839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.383839 (E_RNA) where: Base-Base interactions energy: -61.676 where: short stacking energy: -45.985 Base-Backbone interact. energy: -1.954 local terms energy: -100.753141 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -588.730974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730974 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -179.306 Base-Backbone interact. energy: 0.561 local terms energy: -197.457966 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -52.090 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -559.958131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.958131 (E_RNA) where: Base-Base interactions energy: -383.782 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.693 local terms energy: -175.483296 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -536.863752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863752 (E_RNA) where: Base-Base interactions energy: -364.458 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.860 local terms energy: -171.546182 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -17.842 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -504.741781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.741781 (E_RNA) where: Base-Base interactions energy: -342.734 where: short stacking energy: -151.414 Base-Backbone interact. energy: -1.285 local terms energy: -160.723213 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -470.177423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.177423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.177423 (E_RNA) where: Base-Base interactions energy: -305.881 where: short stacking energy: -145.747 Base-Backbone interact. energy: 0.205 local terms energy: -164.501284 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -412.349957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.349957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.349957 (E_RNA) where: Base-Base interactions energy: -271.708 where: short stacking energy: -113.618 Base-Backbone interact. energy: 0.410 local terms energy: -141.051545 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -423.150700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.150700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.150700 (E_RNA) where: Base-Base interactions energy: -278.620 where: short stacking energy: -121.774 Base-Backbone interact. energy: 0.280 local terms energy: -144.810300 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -242.001136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.001136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.001136 (E_RNA) where: Base-Base interactions energy: -123.842 where: short stacking energy: -78.335 Base-Backbone interact. energy: 4.932 local terms energy: -123.091494 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -187.919132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.919132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.919132 (E_RNA) where: Base-Base interactions energy: -67.630 where: short stacking energy: -67.630 Base-Backbone interact. energy: -0.424 local terms energy: -119.865817 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -19.047 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -174.856435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.856435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.856435 (E_RNA) where: Base-Base interactions energy: -71.429 where: short stacking energy: -61.811 Base-Backbone interact. energy: -0.855 local terms energy: -102.572339 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: 2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -585.722501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.722501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.722501 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -178.243 Base-Backbone interact. energy: -0.182 local terms energy: -183.288444 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -552.714531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714531 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -173.803 Base-Backbone interact. energy: -1.057 local terms energy: -170.746422 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.126 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: 283 Temperature: 1.000000 Total energy: -549.841748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.841748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.841748 (E_RNA) where: Base-Base interactions energy: -371.324 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.481 local terms energy: -178.036903 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -478.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.927151 (E_RNA) where: Base-Base interactions energy: -300.235 where: short stacking energy: -139.464 Base-Backbone interact. energy: 0.128 local terms energy: -178.819465 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -45.550 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -486.725932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725932 (E_RNA) where: Base-Base interactions energy: -318.002 where: short stacking energy: -146.699 Base-Backbone interact. energy: -1.453 local terms energy: -167.270569 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -29.222 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -420.421513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.421513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.421513 (E_RNA) where: Base-Base interactions energy: -272.210 where: short stacking energy: -126.080 Base-Backbone interact. energy: 0.812 local terms energy: -149.023708 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -383.429835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.429835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.429835 (E_RNA) where: Base-Base interactions energy: -236.703 where: short stacking energy: -107.837 Base-Backbone interact. energy: -0.427 local terms energy: -146.299499 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -194.644510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.644510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.644510 (E_RNA) where: Base-Base interactions energy: -79.829 where: short stacking energy: -69.309 Base-Backbone interact. energy: 0.926 local terms energy: -115.741079 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -12.267 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -231.213202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.213202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.213202 (E_RNA) where: Base-Base interactions energy: -120.736 where: short stacking energy: -83.075 Base-Backbone interact. energy: -1.132 local terms energy: -109.345192 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -191.679475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.679475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.679475 (E_RNA) where: Base-Base interactions energy: -81.073 where: short stacking energy: -54.931 Base-Backbone interact. energy: -1.298 local terms energy: -109.308038 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -16.183 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -567.375001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.375001 (E_RNA) where: Base-Base interactions energy: -384.172 where: short stacking energy: -177.360 Base-Backbone interact. energy: -1.486 local terms energy: -181.717258 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -55.388 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -551.618624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.618624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.618624 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -184.915 Base-Backbone interact. energy: -2.572 local terms energy: -171.560692 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -45.196 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -552.151909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151909 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.844 local terms energy: -172.519745 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -500.059488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.059488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.059488 (E_RNA) where: Base-Base interactions energy: -322.469 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.287 local terms energy: -177.304179 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -446.386873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.386873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.386873 (E_RNA) where: Base-Base interactions energy: -289.533 where: short stacking energy: -119.335 Base-Backbone interact. energy: -2.056 local terms energy: -154.798163 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -450.926480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.926480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.926480 (E_RNA) where: Base-Base interactions energy: -287.231 where: short stacking energy: -151.672 Base-Backbone interact. energy: 0.430 local terms energy: -164.124894 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -38.378 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -399.864965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.864965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.864965 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -127.452 Base-Backbone interact. energy: -1.203 local terms energy: -154.291351 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -198.720666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.720666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.720666 (E_RNA) where: Base-Base interactions energy: -78.362 where: short stacking energy: -61.234 Base-Backbone interact. energy: 1.150 local terms energy: -121.508341 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -216.292321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.292321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.292321 (E_RNA) where: Base-Base interactions energy: -123.124 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.448 local terms energy: -92.719857 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -0.033 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: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -166.760519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.760519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.760519 (E_RNA) where: Base-Base interactions energy: -75.620 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.992 local terms energy: -90.148732 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -575.138256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.138256 (E_RNA) where: Base-Base interactions energy: -385.155 where: short stacking energy: -164.550 Base-Backbone interact. energy: -1.361 local terms energy: -188.622597 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -48.157 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -573.433897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433897 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.759 local terms energy: -179.164331 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -548.236149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.236149 (E_RNA) where: Base-Base interactions energy: -362.897 where: short stacking energy: -163.869 Base-Backbone interact. energy: -1.102 local terms energy: -184.237881 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -485.721509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.721509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.721509 (E_RNA) where: Base-Base interactions energy: -310.100 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.777 local terms energy: -174.844238 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -20.078 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: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -438.668547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.668547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.668547 (E_RNA) where: Base-Base interactions energy: -280.355 where: short stacking energy: -121.539 Base-Backbone interact. energy: -1.199 local terms energy: -157.115076 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -456.681679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.681679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.681679 (E_RNA) where: Base-Base interactions energy: -293.150 where: short stacking energy: -139.304 Base-Backbone interact. energy: 1.083 local terms energy: -164.615281 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -399.329380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.329380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.329380 (E_RNA) where: Base-Base interactions energy: -251.096 where: short stacking energy: -122.782 Base-Backbone interact. energy: 0.648 local terms energy: -148.881276 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -220.225447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.225447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.225447 (E_RNA) where: Base-Base interactions energy: -94.535 where: short stacking energy: -55.521 Base-Backbone interact. energy: -0.775 local terms energy: -124.914886 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: 2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -199.035604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.035604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.035604 (E_RNA) where: Base-Base interactions energy: -86.958 where: short stacking energy: -63.403 Base-Backbone interact. energy: -0.331 local terms energy: -111.745924 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.590 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -166.847819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.847819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.847819 (E_RNA) where: Base-Base interactions energy: -76.204 where: short stacking energy: -54.936 Base-Backbone interact. energy: -0.598 local terms energy: -90.046028 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: 9.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -582.945402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.945402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.945402 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -180.560 Base-Backbone interact. energy: -0.817 local terms energy: -199.681695 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -571.353844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353844 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.169 local terms energy: -182.320374 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -561.637512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.637512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637512 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.094 local terms energy: -179.582868 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.400 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -499.330258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.330258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.330258 (E_RNA) where: Base-Base interactions energy: -332.743 where: short stacking energy: -145.126 Base-Backbone interact. energy: -1.118 local terms energy: -165.469944 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -459.373833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.373833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.373833 (E_RNA) where: Base-Base interactions energy: -294.400 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.120 local terms energy: -164.853084 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -420.314807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.314807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.314807 (E_RNA) where: Base-Base interactions energy: -282.795 where: short stacking energy: -129.535 Base-Backbone interact. energy: 2.950 local terms energy: -140.469226 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -28.114 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: 286 Temperature: 1.200000 Total energy: -367.627643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.627643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.627643 (E_RNA) where: Base-Base interactions energy: -239.247 where: short stacking energy: -118.696 Base-Backbone interact. energy: 0.723 local terms energy: -129.103865 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -17.189 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -182.717974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.717974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.717974 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -67.972 Base-Backbone interact. energy: 5.529 local terms energy: -120.267848 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -203.427283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.427283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.427283 (E_RNA) where: Base-Base interactions energy: -85.373 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.876 local terms energy: -117.177995 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -172.176553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.176553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.176553 (E_RNA) where: Base-Base interactions energy: -79.152 where: short stacking energy: -59.556 Base-Backbone interact. energy: -0.883 local terms energy: -92.141368 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -13.876 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -596.568160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.568160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568160 (E_RNA) where: Base-Base interactions energy: -396.870 where: short stacking energy: -178.522 Base-Backbone interact. energy: -1.715 local terms energy: -197.982769 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -577.085549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.085549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085549 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -164.804 Base-Backbone interact. energy: -1.385 local terms energy: -181.362681 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -560.825867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.825867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825867 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.702 local terms energy: -182.966226 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -491.538857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.538857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.538857 (E_RNA) where: Base-Base interactions energy: -316.053 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.013 local terms energy: -175.472656 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -454.664887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.664887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.664887 (E_RNA) where: Base-Base interactions energy: -284.388 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.612 local terms energy: -169.664607 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -36.855 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: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -429.332191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.332191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.332191 (E_RNA) where: Base-Base interactions energy: -276.349 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.690 local terms energy: -152.293723 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -371.272957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.272957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.272957 (E_RNA) where: Base-Base interactions energy: -232.574 where: short stacking energy: -104.108 Base-Backbone interact. energy: -0.554 local terms energy: -138.144339 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -18.969 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -199.099973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.099973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.099973 (E_RNA) where: Base-Base interactions energy: -95.870 where: short stacking energy: -74.743 Base-Backbone interact. energy: -0.252 local terms energy: -102.977703 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -12.871 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -188.934113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.934113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.934113 (E_RNA) where: Base-Base interactions energy: -71.805 where: short stacking energy: -66.615 Base-Backbone interact. energy: -0.467 local terms energy: -116.662696 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -10.536 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: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -166.797759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.797759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.797759 (E_RNA) where: Base-Base interactions energy: -71.586 where: short stacking energy: -53.213 Base-Backbone interact. energy: 4.459 local terms energy: -99.670460 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -588.378686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.378686 (E_RNA) where: Base-Base interactions energy: -404.363 where: short stacking energy: -177.807 Base-Backbone interact. energy: -1.210 local terms energy: -182.805638 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -56.950 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -571.261139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261139 (E_RNA) where: Base-Base interactions energy: -396.502 where: short stacking energy: -173.192 Base-Backbone interact. energy: -2.507 local terms energy: -172.252157 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -552.127154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.127154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.127154 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.855 local terms energy: -167.369055 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -46.405 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -475.359397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.359397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.359397 (E_RNA) where: Base-Base interactions energy: -318.319 where: short stacking energy: -136.043 Base-Backbone interact. energy: -1.279 local terms energy: -155.760587 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -441.834037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.834037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.834037 (E_RNA) where: Base-Base interactions energy: -279.580 where: short stacking energy: -143.412 Base-Backbone interact. energy: -1.040 local terms energy: -161.214352 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -441.014569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.014569 (E_RNA) where: Base-Base interactions energy: -287.869 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.010 local terms energy: -153.134948 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -396.038506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.038506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.038506 (E_RNA) where: Base-Base interactions energy: -260.265 where: short stacking energy: -111.312 Base-Backbone interact. energy: 0.552 local terms energy: -136.325571 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -181.536666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.536666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.536666 (E_RNA) where: Base-Base interactions energy: -66.467 where: short stacking energy: -63.908 Base-Backbone interact. energy: -0.390 local terms energy: -114.679701 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -12.511 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -172.896982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.896982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.896982 (E_RNA) where: Base-Base interactions energy: -58.095 where: short stacking energy: -48.258 Base-Backbone interact. energy: -0.264 local terms energy: -114.537662 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -173.052328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.052328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.052328 (E_RNA) where: Base-Base interactions energy: -64.527 where: short stacking energy: -50.054 Base-Backbone interact. energy: -0.504 local terms energy: -108.020943 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: 0.853 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -591.844152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844152 (E_RNA) where: Base-Base interactions energy: -401.435 where: short stacking energy: -184.236 Base-Backbone interact. energy: 2.160 local terms energy: -192.569468 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -583.546222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546222 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.866 local terms energy: -183.626150 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -544.252017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.252017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252017 (E_RNA) where: Base-Base interactions energy: -367.451 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.218 local terms energy: -176.582978 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -478.890439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.890439 (E_RNA) where: Base-Base interactions energy: -300.766 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.285 local terms energy: -177.839339 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -45.175 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: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -441.862901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.862901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.862901 (E_RNA) where: Base-Base interactions energy: -294.979 where: short stacking energy: -127.398 Base-Backbone interact. energy: 0.256 local terms energy: -147.140602 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.679 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -406.024488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.024488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.024488 (E_RNA) where: Base-Base interactions energy: -269.025 where: short stacking energy: -117.892 Base-Backbone interact. energy: -1.524 local terms energy: -135.476447 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -456.840931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.840931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.840931 (E_RNA) where: Base-Base interactions energy: -297.495 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.444 local terms energy: -158.901990 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -188.080635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.080635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.080635 (E_RNA) where: Base-Base interactions energy: -77.410 where: short stacking energy: -64.661 Base-Backbone interact. energy: 0.254 local terms energy: -110.924624 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -175.996812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.996812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.996812 (E_RNA) where: Base-Base interactions energy: -66.568 where: short stacking energy: -62.889 Base-Backbone interact. energy: 0.014 local terms energy: -109.442815 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -174.258488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.258488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.258488 (E_RNA) where: Base-Base interactions energy: -68.922 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.747 local terms energy: -104.589769 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -596.303092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.303092 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -190.033 Base-Backbone interact. energy: -0.187 local terms energy: -196.571250 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -577.161656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.161656 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -172.792 Base-Backbone interact. energy: -1.980 local terms energy: -175.830716 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -540.548428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.548428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548428 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.070 local terms energy: -176.482511 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -477.524419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.524419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.524419 (E_RNA) where: Base-Base interactions energy: -305.494 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.101 local terms energy: -171.929247 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -445.578501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.578501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.578501 (E_RNA) where: Base-Base interactions energy: -282.871 where: short stacking energy: -125.442 Base-Backbone interact. energy: -1.580 local terms energy: -161.126987 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -417.970964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.970964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.970964 (E_RNA) where: Base-Base interactions energy: -293.904 where: short stacking energy: -120.160 Base-Backbone interact. energy: -1.515 local terms energy: -122.551836 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -24.328 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -444.511121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.511121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.511121 (E_RNA) where: Base-Base interactions energy: -290.032 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.590 local terms energy: -153.889512 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.571 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -192.335090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.335090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.335090 (E_RNA) where: Base-Base interactions energy: -77.968 where: short stacking energy: -73.236 Base-Backbone interact. energy: 0.582 local terms energy: -114.949391 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -12.519 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: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -190.144737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.144737 (E_RNA) where: Base-Base interactions energy: -80.932 where: short stacking energy: -48.957 Base-Backbone interact. energy: -0.286 local terms energy: -108.926895 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -178.187301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.187301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.187301 (E_RNA) where: Base-Base interactions energy: -62.399 where: short stacking energy: -55.412 Base-Backbone interact. energy: -0.396 local terms energy: -115.391998 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -16.088 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -573.011565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.011565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.011565 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.173 local terms energy: -184.289766 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -577.886583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886583 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.465 local terms energy: -181.272393 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -27.614 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -550.519861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.519861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519861 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.186 local terms energy: -182.780291 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -513.855358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.855358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.855358 (E_RNA) where: Base-Base interactions energy: -351.734 where: short stacking energy: -149.791 Base-Backbone interact. energy: 0.732 local terms energy: -162.853493 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -449.934165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.934165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.934165 (E_RNA) where: Base-Base interactions energy: -293.123 where: short stacking energy: -122.021 Base-Backbone interact. energy: -1.340 local terms energy: -155.471115 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -458.027666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.027666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.027666 (E_RNA) where: Base-Base interactions energy: -292.220 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.255 local terms energy: -165.552714 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -22.220 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -404.559513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.559513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.559513 (E_RNA) where: Base-Base interactions energy: -269.767 where: short stacking energy: -118.755 Base-Backbone interact. energy: -1.857 local terms energy: -132.935364 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -188.061653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.061653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.061653 (E_RNA) where: Base-Base interactions energy: -85.520 where: short stacking energy: -60.348 Base-Backbone interact. energy: -0.244 local terms energy: -102.298190 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -16.448 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -192.855210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.855210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.855210 (E_RNA) where: Base-Base interactions energy: -74.268 where: short stacking energy: -74.268 Base-Backbone interact. energy: 0.687 local terms energy: -119.273993 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -176.715847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.715847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.715847 (E_RNA) where: Base-Base interactions energy: -80.822 where: short stacking energy: -56.384 Base-Backbone interact. energy: 0.093 local terms energy: -95.987222 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: 5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -585.037783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.037783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037783 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -183.442 Base-Backbone interact. energy: -1.660 local terms energy: -183.911590 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -50.488 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -590.048660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.048660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048660 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -186.222 Base-Backbone interact. energy: -0.383 local terms energy: -199.418269 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -507.939708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.939708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.939708 (E_RNA) where: Base-Base interactions energy: -356.569 where: short stacking energy: -152.127 Base-Backbone interact. energy: -1.108 local terms energy: -150.262042 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -564.030178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030178 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.470 local terms energy: -172.575191 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -46.804 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -487.250999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.250999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.250999 (E_RNA) where: Base-Base interactions energy: -325.019 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.428 local terms energy: -161.803941 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -430.533320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.533320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.533320 (E_RNA) where: Base-Base interactions energy: -278.693 where: short stacking energy: -122.815 Base-Backbone interact. energy: -0.528 local terms energy: -151.312256 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -414.673189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.673189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.673189 (E_RNA) where: Base-Base interactions energy: -276.706 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.686 local terms energy: -137.281243 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -189.299289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.299289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.299289 (E_RNA) where: Base-Base interactions energy: -71.789 where: short stacking energy: -47.904 Base-Backbone interact. energy: 0.369 local terms energy: -117.879028 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -185.864229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.864229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.864229 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -61.301 Base-Backbone interact. energy: -0.294 local terms energy: -113.416385 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -5.800 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -158.358966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.358966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.358966 (E_RNA) where: Base-Base interactions energy: -53.671 where: short stacking energy: -41.679 Base-Backbone interact. energy: -0.088 local terms energy: -104.600182 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: 9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -606.676663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676663 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -177.243 Base-Backbone interact. energy: -1.383 local terms energy: -188.024846 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -592.318576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.318576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.318576 (E_RNA) where: Base-Base interactions energy: -400.319 where: short stacking energy: -192.717 Base-Backbone interact. energy: -0.038 local terms energy: -191.961398 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -55.646 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -502.013033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.013033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.013033 (E_RNA) where: Base-Base interactions energy: -332.356 where: short stacking energy: -152.462 Base-Backbone interact. energy: -1.199 local terms energy: -168.457487 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -39.371 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: 293 Temperature: 1.050000 Total energy: -543.257439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.257439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.257439 (E_RNA) where: Base-Base interactions energy: -381.356 where: short stacking energy: -152.858 Base-Backbone interact. energy: -2.942 local terms energy: -158.959128 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -480.418227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.418227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.418227 (E_RNA) where: Base-Base interactions energy: -304.019 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.252 local terms energy: -176.146964 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -460.466522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.466522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.466522 (E_RNA) where: Base-Base interactions energy: -301.790 where: short stacking energy: -152.781 Base-Backbone interact. energy: -1.242 local terms energy: -157.435079 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -43.487 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: 293 Temperature: 1.200000 Total energy: -413.506739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.506739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.506739 (E_RNA) where: Base-Base interactions energy: -274.300 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.852 local terms energy: -138.355271 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -215.914126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.914126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.914126 (E_RNA) where: Base-Base interactions energy: -103.802 where: short stacking energy: -69.156 Base-Backbone interact. energy: -0.489 local terms energy: -111.623550 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -162.955662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.955662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.955662 (E_RNA) where: Base-Base interactions energy: -58.399 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.326 local terms energy: -104.230217 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -171.416997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.416997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.416997 (E_RNA) where: Base-Base interactions energy: -63.864 where: short stacking energy: -54.826 Base-Backbone interact. energy: -1.281 local terms energy: -106.272131 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -597.590389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590389 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -184.923 Base-Backbone interact. energy: -1.673 local terms energy: -193.325210 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -589.049038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049038 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -185.771 Base-Backbone interact. energy: -0.058 local terms energy: -190.065803 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -564.846964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.846964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.846964 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.859 local terms energy: -170.126245 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -521.764910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.764910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.764910 (E_RNA) where: Base-Base interactions energy: -335.487 where: short stacking energy: -161.031 Base-Backbone interact. energy: -1.381 local terms energy: -184.896724 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -477.545937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.545937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.545937 (E_RNA) where: Base-Base interactions energy: -309.329 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.998 local terms energy: -167.218247 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -433.740814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.740814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.740814 (E_RNA) where: Base-Base interactions energy: -280.331 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.139 local terms energy: -153.270548 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -33.342 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -422.045312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.045312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.045312 (E_RNA) where: Base-Base interactions energy: -272.750 where: short stacking energy: -118.041 Base-Backbone interact. energy: 0.664 local terms energy: -149.959574 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -189.408579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.408579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.408579 (E_RNA) where: Base-Base interactions energy: -79.418 where: short stacking energy: -58.229 Base-Backbone interact. energy: -0.963 local terms energy: -109.027167 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: 0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -181.161022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.161022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.161022 (E_RNA) where: Base-Base interactions energy: -82.215 where: short stacking energy: -71.001 Base-Backbone interact. energy: -1.459 local terms energy: -97.486819 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -156.734493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.734493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.734493 (E_RNA) where: Base-Base interactions energy: -57.559 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.256 local terms energy: -98.918840 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: 1.495 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: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -590.005447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005447 (E_RNA) where: Base-Base interactions energy: -393.557 where: short stacking energy: -180.841 Base-Backbone interact. energy: -1.249 local terms energy: -195.199128 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -574.853768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853768 (E_RNA) where: Base-Base interactions energy: -395.307 where: short stacking energy: -170.384 Base-Backbone interact. energy: 0.224 local terms energy: -179.770958 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -552.195794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.195794 (E_RNA) where: Base-Base interactions energy: -364.632 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.849 local terms energy: -186.714907 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -519.072730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.072730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.072730 (E_RNA) where: Base-Base interactions energy: -349.482 where: short stacking energy: -144.404 Base-Backbone interact. energy: 0.840 local terms energy: -170.430441 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -495.767820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.767820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.767820 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.421 local terms energy: -163.197182 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -419.761658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.761658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.761658 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -116.522 Base-Backbone interact. energy: -1.682 local terms energy: -143.945357 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -428.696870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.696870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.696870 (E_RNA) where: Base-Base interactions energy: -272.390 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.432 local terms energy: -155.875018 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -27.967 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -189.575995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.575995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.575995 (E_RNA) where: Base-Base interactions energy: -65.400 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.549 local terms energy: -123.626270 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -12.377 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: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -186.143353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.143353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.143353 (E_RNA) where: Base-Base interactions energy: -67.800 where: short stacking energy: -54.826 Base-Backbone interact. energy: 0.369 local terms energy: -118.712456 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -187.986858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.986858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.986858 (E_RNA) where: Base-Base interactions energy: -77.950 where: short stacking energy: -53.714 Base-Backbone interact. energy: -0.033 local terms energy: -110.004027 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -6.727 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: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -586.442913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442913 (E_RNA) where: Base-Base interactions energy: -394.339 where: short stacking energy: -159.171 Base-Backbone interact. energy: -1.512 local terms energy: -190.592777 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -588.620869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620869 (E_RNA) where: Base-Base interactions energy: -395.290 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.455 local terms energy: -192.876330 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -541.444353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.444353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444353 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.099 local terms energy: -164.409574 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -495.380289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.380289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.380289 (E_RNA) where: Base-Base interactions energy: -327.847 where: short stacking energy: -156.958 Base-Backbone interact. energy: -1.438 local terms energy: -166.095765 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -462.867855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.867855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.867855 (E_RNA) where: Base-Base interactions energy: -304.254 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.123 local terms energy: -158.490263 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -425.438239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.438239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.438239 (E_RNA) where: Base-Base interactions energy: -279.791 where: short stacking energy: -118.612 Base-Backbone interact. energy: -0.674 local terms energy: -144.973289 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -26.315 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -444.716273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.716273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.716273 (E_RNA) where: Base-Base interactions energy: -290.548 where: short stacking energy: -126.699 Base-Backbone interact. energy: -0.177 local terms energy: -153.991305 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -212.644976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.644976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.644976 (E_RNA) where: Base-Base interactions energy: -97.023 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.517 local terms energy: -115.104909 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -175.941229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.941229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.941229 (E_RNA) where: Base-Base interactions energy: -61.393 where: short stacking energy: -54.888 Base-Backbone interact. energy: -0.399 local terms energy: -114.148360 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -157.044405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.044405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.044405 (E_RNA) where: Base-Base interactions energy: -51.610 where: short stacking energy: -45.802 Base-Backbone interact. energy: -0.664 local terms energy: -104.770420 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -576.609117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.609117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609117 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -176.585 Base-Backbone interact. energy: -2.205 local terms energy: -183.722884 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -585.130757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130757 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -170.927 Base-Backbone interact. energy: -1.171 local terms energy: -189.222838 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -561.744210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744210 (E_RNA) where: Base-Base interactions energy: -381.998 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.565 local terms energy: -179.181644 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.810 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -501.273998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.273998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273998 (E_RNA) where: Base-Base interactions energy: -337.205 where: short stacking energy: -142.676 Base-Backbone interact. energy: -1.806 local terms energy: -162.263195 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -476.172820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.172820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.172820 (E_RNA) where: Base-Base interactions energy: -301.991 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.335 local terms energy: -173.847325 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -443.941717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.941717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.941717 (E_RNA) where: Base-Base interactions energy: -281.996 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.164 local terms energy: -161.781292 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -424.325516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.325516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.325516 (E_RNA) where: Base-Base interactions energy: -278.775 where: short stacking energy: -121.014 Base-Backbone interact. energy: -0.205 local terms energy: -145.344521 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -187.344711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.344711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.344711 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -52.810 Base-Backbone interact. energy: -0.545 local terms energy: -115.205289 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -188.344323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.344323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.344323 (E_RNA) where: Base-Base interactions energy: -69.635 where: short stacking energy: -61.904 Base-Backbone interact. energy: -1.258 local terms energy: -117.451578 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -19.135 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -164.264891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.264891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.264891 (E_RNA) where: Base-Base interactions energy: -64.465 where: short stacking energy: -53.935 Base-Backbone interact. energy: 0.230 local terms energy: -100.029289 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: 3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -582.254793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.254793 (E_RNA) where: Base-Base interactions energy: -393.599 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.933 local terms energy: -187.722665 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -42.933 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: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -571.507019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507019 (E_RNA) where: Base-Base interactions energy: -385.096 where: short stacking energy: -164.413 Base-Backbone interact. energy: -3.776 local terms energy: -182.634767 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -45.320 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -563.717456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717456 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.131 local terms energy: -179.649938 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -522.983527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.983527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.983527 (E_RNA) where: Base-Base interactions energy: -361.289 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.670 local terms energy: -161.024658 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -455.607811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.607811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.607811 (E_RNA) where: Base-Base interactions energy: -302.773 where: short stacking energy: -145.715 Base-Backbone interact. energy: 0.074 local terms energy: -152.908068 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -439.444661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.444661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.444661 (E_RNA) where: Base-Base interactions energy: -269.471 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.316 local terms energy: -169.657057 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -396.418419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.418419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.418419 (E_RNA) where: Base-Base interactions energy: -264.328 where: short stacking energy: -111.897 Base-Backbone interact. energy: -0.342 local terms energy: -131.748902 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -18.882 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -187.048708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.048708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.048708 (E_RNA) where: Base-Base interactions energy: -64.981 where: short stacking energy: -58.700 Base-Backbone interact. energy: 0.150 local terms energy: -122.217501 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -250.222702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.222702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.222702 (E_RNA) where: Base-Base interactions energy: -131.632 where: short stacking energy: -81.418 Base-Backbone interact. energy: -0.698 local terms energy: -117.891821 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -16.948 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -164.711353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.711353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.711353 (E_RNA) where: Base-Base interactions energy: -84.559 where: short stacking energy: -44.307 Base-Backbone interact. energy: -1.338 local terms energy: -78.814451 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: 3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -595.361152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.361152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361152 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -182.023 Base-Backbone interact. energy: -0.568 local terms energy: -175.264738 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -571.679431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679431 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -181.389 Base-Backbone interact. energy: -0.364 local terms energy: -182.968588 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -579.567906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.567906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.567906 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.383 local terms energy: -180.905618 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -475.853870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.853870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.853870 (E_RNA) where: Base-Base interactions energy: -308.919 where: short stacking energy: -148.560 Base-Backbone interact. energy: 3.031 local terms energy: -169.965506 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -27.380 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -476.888338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.888338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.888338 (E_RNA) where: Base-Base interactions energy: -319.681 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.708 local terms energy: -156.499146 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -469.144158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.144158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.144158 (E_RNA) where: Base-Base interactions energy: -306.686 where: short stacking energy: -139.802 Base-Backbone interact. energy: 0.643 local terms energy: -163.101111 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -435.276349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.276349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.276349 (E_RNA) where: Base-Base interactions energy: -288.256 where: short stacking energy: -111.805 Base-Backbone interact. energy: -1.121 local terms energy: -145.899653 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -26.688 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -178.310602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.310602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.310602 (E_RNA) where: Base-Base interactions energy: -66.081 where: short stacking energy: -39.963 Base-Backbone interact. energy: -0.397 local terms energy: -111.832810 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: 8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -204.086718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.086718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.086718 (E_RNA) where: Base-Base interactions energy: -95.208 where: short stacking energy: -64.806 Base-Backbone interact. energy: 0.214 local terms energy: -109.092532 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -15.453 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -168.460659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.460659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.460659 (E_RNA) where: Base-Base interactions energy: -52.687 where: short stacking energy: -54.282 Base-Backbone interact. energy: -0.925 local terms energy: -114.849110 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -576.887856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887856 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -183.837 Base-Backbone interact. energy: 0.069 local terms energy: -190.226218 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -598.056223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.056223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056223 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -178.439 Base-Backbone interact. energy: 0.957 local terms energy: -180.992296 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.670 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -568.698934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698934 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -174.665 Base-Backbone interact. energy: 0.227 local terms energy: -180.264961 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -496.030901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.030901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.030901 (E_RNA) where: Base-Base interactions energy: -320.113 where: short stacking energy: -160.793 Base-Backbone interact. energy: 0.527 local terms energy: -176.445159 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -454.966274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.966274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.966274 (E_RNA) where: Base-Base interactions energy: -308.331 where: short stacking energy: -114.936 Base-Backbone interact. energy: -1.335 local terms energy: -145.300514 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -457.832101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.832101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.832101 (E_RNA) where: Base-Base interactions energy: -296.623 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.225 local terms energy: -160.983974 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -412.088800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.088800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.088800 (E_RNA) where: Base-Base interactions energy: -277.651 where: short stacking energy: -114.217 Base-Backbone interact. energy: -0.490 local terms energy: -133.948750 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -207.172921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.172921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.172921 (E_RNA) where: Base-Base interactions energy: -98.074 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.944 local terms energy: -108.155001 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -198.814225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.814225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.814225 (E_RNA) where: Base-Base interactions energy: -98.321 where: short stacking energy: -62.884 Base-Backbone interact. energy: -0.117 local terms energy: -100.376244 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -166.043989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.043989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.043989 (E_RNA) where: Base-Base interactions energy: -52.185 where: short stacking energy: -52.185 Base-Backbone interact. energy: -0.444 local terms energy: -113.414942 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: 7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -581.572585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.572585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572585 (E_RNA) where: Base-Base interactions energy: -391.094 where: short stacking energy: -176.990 Base-Backbone interact. energy: -0.776 local terms energy: -189.702909 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -45.752 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: 301 Temperature: 0.950000 Total energy: -573.397085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397085 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -177.375 Base-Backbone interact. energy: -1.797 local terms energy: -180.952090 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -45.449 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -571.603083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.603083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603083 (E_RNA) where: Base-Base interactions energy: -395.967 where: short stacking energy: -167.984 Base-Backbone interact. energy: -1.326 local terms energy: -174.310745 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -520.696669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.696669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.696669 (E_RNA) where: Base-Base interactions energy: -330.896 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.910 local terms energy: -188.890136 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -427.992285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.992285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.992285 (E_RNA) where: Base-Base interactions energy: -271.758 where: short stacking energy: -117.760 Base-Backbone interact. energy: 0.400 local terms energy: -156.634819 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -486.005182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.005182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.005182 (E_RNA) where: Base-Base interactions energy: -313.754 where: short stacking energy: -145.007 Base-Backbone interact. energy: -1.397 local terms energy: -170.854151 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -405.064801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.064801 (E_RNA) where: Base-Base interactions energy: -273.361 where: short stacking energy: -109.276 Base-Backbone interact. energy: -0.963 local terms energy: -130.740946 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -198.819396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.819396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.819396 (E_RNA) where: Base-Base interactions energy: -89.009 where: short stacking energy: -73.008 Base-Backbone interact. energy: 0.220 local terms energy: -110.029932 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -210.241055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.241055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.241055 (E_RNA) where: Base-Base interactions energy: -96.825 where: short stacking energy: -62.762 Base-Backbone interact. energy: -1.109 local terms energy: -112.307379 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.978 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: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -180.202701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.202701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.202701 (E_RNA) where: Base-Base interactions energy: -77.318 where: short stacking energy: -55.198 Base-Backbone interact. energy: -1.540 local terms energy: -101.344431 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.969112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.969112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.969112 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -201.591 Base-Backbone interact. energy: -0.464 local terms energy: -188.979285 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -576.505911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505911 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -182.496 Base-Backbone interact. energy: -2.091 local terms energy: -191.639599 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -57.616 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: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -582.238186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.238186 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -170.571 Base-Backbone interact. energy: -1.316 local terms energy: -182.051270 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -500.807091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.807091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.807091 (E_RNA) where: Base-Base interactions energy: -338.240 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.244 local terms energy: -162.323304 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -473.484614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.484614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484614 (E_RNA) where: Base-Base interactions energy: -307.516 where: short stacking energy: -169.136 Base-Backbone interact. energy: 1.414 local terms energy: -167.383349 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -412.480460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.480460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.480460 (E_RNA) where: Base-Base interactions energy: -279.089 where: short stacking energy: -131.569 Base-Backbone interact. energy: -1.340 local terms energy: -132.051203 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -393.732468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.732468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.732468 (E_RNA) where: Base-Base interactions energy: -265.559 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.105 local terms energy: -128.068307 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -189.835881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.835881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.835881 (E_RNA) where: Base-Base interactions energy: -69.310 where: short stacking energy: -63.062 Base-Backbone interact. energy: -0.257 local terms energy: -120.268807 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -28.736 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -216.746661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.746661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.746661 (E_RNA) where: Base-Base interactions energy: -109.857 where: short stacking energy: -75.806 Base-Backbone interact. energy: 1.245 local terms energy: -108.134736 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -172.922448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.922448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.922448 (E_RNA) where: Base-Base interactions energy: -61.919 where: short stacking energy: -58.253 Base-Backbone interact. energy: -1.110 local terms energy: -109.893592 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -605.791774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.791774 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -187.627 Base-Backbone interact. energy: -0.857 local terms energy: -193.738114 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -51.346 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -574.202174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.202174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.202174 (E_RNA) where: Base-Base interactions energy: -401.459 where: short stacking energy: -172.155 Base-Backbone interact. energy: 0.491 local terms energy: -173.234520 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -552.534727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534727 (E_RNA) where: Base-Base interactions energy: -374.255 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.247 local terms energy: -178.033178 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.918 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -514.866635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.866635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.866635 (E_RNA) where: Base-Base interactions energy: -332.303 where: short stacking energy: -164.250 Base-Backbone interact. energy: 0.652 local terms energy: -183.215391 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -46.007 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: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -463.812050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.812050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.812050 (E_RNA) where: Base-Base interactions energy: -294.448 where: short stacking energy: -144.295 Base-Backbone interact. energy: 1.116 local terms energy: -170.480228 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -33.636 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -444.325530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.325530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.325530 (E_RNA) where: Base-Base interactions energy: -298.203 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.422 local terms energy: -145.700278 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -373.502215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.502215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.502215 (E_RNA) where: Base-Base interactions energy: -225.370 where: short stacking energy: -103.923 Base-Backbone interact. energy: 0.012 local terms energy: -148.143863 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -256.732830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.732830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.732830 (E_RNA) where: Base-Base interactions energy: -126.203 where: short stacking energy: -85.563 Base-Backbone interact. energy: -0.254 local terms energy: -130.276391 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -18.519 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -176.423310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.423310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.423310 (E_RNA) where: Base-Base interactions energy: -71.717 where: short stacking energy: -54.900 Base-Backbone interact. energy: -0.977 local terms energy: -103.729603 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -153.374994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.374994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.374994 (E_RNA) where: Base-Base interactions energy: -53.511 where: short stacking energy: -50.959 Base-Backbone interact. energy: 1.594 local terms energy: -101.457330 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: 2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.801981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.801981 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -190.605 Base-Backbone interact. energy: -0.603 local terms energy: -192.534150 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -578.029208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029208 (E_RNA) where: Base-Base interactions energy: -405.047 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.521 local terms energy: -172.461694 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -45.274 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -566.255624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255624 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -185.399 Base-Backbone interact. energy: -1.351 local terms energy: -171.387201 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -53.300 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -502.497744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.497744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.497744 (E_RNA) where: Base-Base interactions energy: -336.073 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.341 local terms energy: -166.084324 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -38.275 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -457.776142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.776142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.776142 (E_RNA) where: Base-Base interactions energy: -305.681 where: short stacking energy: -120.639 Base-Backbone interact. energy: -0.427 local terms energy: -151.667563 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -446.463347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.463347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.463347 (E_RNA) where: Base-Base interactions energy: -279.842 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.774 local terms energy: -165.846978 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -377.688872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.688872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.688872 (E_RNA) where: Base-Base interactions energy: -231.294 where: short stacking energy: -112.818 Base-Backbone interact. energy: -0.623 local terms energy: -145.772489 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -263.049239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.049239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.049239 (E_RNA) where: Base-Base interactions energy: -148.587 where: short stacking energy: -70.653 Base-Backbone interact. energy: 0.792 local terms energy: -115.254772 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -181.775961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.775961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.775961 (E_RNA) where: Base-Base interactions energy: -69.118 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.421 local terms energy: -112.237414 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -157.783737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.783737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.783737 (E_RNA) where: Base-Base interactions energy: -57.140 where: short stacking energy: -51.954 Base-Backbone interact. energy: -1.489 local terms energy: -99.154984 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: 8.889 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -610.176322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.176322 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -183.563 Base-Backbone interact. energy: 0.066 local terms energy: -196.325183 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -578.720945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.720945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720945 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -179.688 Base-Backbone interact. energy: -1.667 local terms energy: -174.128120 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -542.047535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.047535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.047535 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.880 local terms energy: -165.708525 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -492.066827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.066827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.066827 (E_RNA) where: Base-Base interactions energy: -317.103 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.306 local terms energy: -174.657778 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -22.576 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: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -452.322983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.322983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.322983 (E_RNA) where: Base-Base interactions energy: -291.437 where: short stacking energy: -125.074 Base-Backbone interact. energy: 0.866 local terms energy: -161.751973 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -464.350495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.350495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.350495 (E_RNA) where: Base-Base interactions energy: -301.125 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.398 local terms energy: -162.826910 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -32.044 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -389.413310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.413310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.413310 (E_RNA) where: Base-Base interactions energy: -258.045 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.221 local terms energy: -131.146751 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -273.486086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.486086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.486086 (E_RNA) where: Base-Base interactions energy: -145.758 where: short stacking energy: -83.626 Base-Backbone interact. energy: -0.082 local terms energy: -127.645573 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -16.378 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -196.082936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.082936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.082936 (E_RNA) where: Base-Base interactions energy: -90.690 where: short stacking energy: -59.509 Base-Backbone interact. energy: 0.227 local terms energy: -105.619250 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -6.396 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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -156.668822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.668822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.668822 (E_RNA) where: Base-Base interactions energy: -52.471 where: short stacking energy: -44.966 Base-Backbone interact. energy: 0.616 local terms energy: -104.813858 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: 2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -602.777155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.777155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.777155 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -191.519 Base-Backbone interact. energy: -0.714 local terms energy: -189.817320 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -50.101 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: 306 Temperature: 0.950000 Total energy: -564.906647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906647 (E_RNA) where: Base-Base interactions energy: -380.656 where: short stacking energy: -173.809 Base-Backbone interact. energy: -1.016 local terms energy: -183.234573 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -55.942 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: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -560.536803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.536803 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.570 local terms energy: -164.777863 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -492.229551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.229551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.229551 (E_RNA) where: Base-Base interactions energy: -314.699 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.339 local terms energy: -177.191273 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -31.169 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: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -450.193016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.193016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.193016 (E_RNA) where: Base-Base interactions energy: -287.952 where: short stacking energy: -139.143 Base-Backbone interact. energy: -0.844 local terms energy: -161.396889 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -419.521317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.521317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.521317 (E_RNA) where: Base-Base interactions energy: -279.868 where: short stacking energy: -127.641 Base-Backbone interact. energy: -1.147 local terms energy: -138.505547 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -404.473097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.473097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.473097 (E_RNA) where: Base-Base interactions energy: -246.587 where: short stacking energy: -117.388 Base-Backbone interact. energy: 0.108 local terms energy: -157.994133 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -270.586375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.586375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.586375 (E_RNA) where: Base-Base interactions energy: -162.598 where: short stacking energy: -83.039 Base-Backbone interact. energy: 0.528 local terms energy: -108.516760 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -12.491 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -187.926033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.926033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.926033 (E_RNA) where: Base-Base interactions energy: -78.322 where: short stacking energy: -59.114 Base-Backbone interact. energy: -0.927 local terms energy: -108.677166 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -170.989663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.989663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.989663 (E_RNA) where: Base-Base interactions energy: -52.343 where: short stacking energy: -51.508 Base-Backbone interact. energy: 0.850 local terms energy: -119.496383 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -588.131683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.131683 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.299 local terms energy: -186.514872 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -575.983190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983190 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.466 local terms energy: -179.212406 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -553.732507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.732507 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.830 local terms energy: -178.338763 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -462.593445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.593445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.593445 (E_RNA) where: Base-Base interactions energy: -299.769 where: short stacking energy: -143.477 Base-Backbone interact. energy: -1.554 local terms energy: -161.270942 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -21.500 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: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -476.656999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.656999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.656999 (E_RNA) where: Base-Base interactions energy: -315.401 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.389 local terms energy: -160.866263 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -406.820075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.820075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.820075 (E_RNA) where: Base-Base interactions energy: -264.408 where: short stacking energy: -120.458 Base-Backbone interact. energy: -0.622 local terms energy: -141.790187 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -363.319578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.319578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.319578 (E_RNA) where: Base-Base interactions energy: -217.304 where: short stacking energy: -119.846 Base-Backbone interact. energy: 0.201 local terms energy: -146.216479 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -28.208 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -171.626920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.626920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.626920 (E_RNA) where: Base-Base interactions energy: -64.076 where: short stacking energy: -45.023 Base-Backbone interact. energy: -1.202 local terms energy: -106.348275 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: 3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -255.627249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.627249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.627249 (E_RNA) where: Base-Base interactions energy: -131.100 where: short stacking energy: -79.984 Base-Backbone interact. energy: -0.239 local terms energy: -124.287671 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -184.610337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.610337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.610337 (E_RNA) where: Base-Base interactions energy: -88.122 where: short stacking energy: -54.580 Base-Backbone interact. energy: -1.277 local terms energy: -95.210691 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -609.660573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.660573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.660573 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -192.805 Base-Backbone interact. energy: -0.176 local terms energy: -200.198406 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -54.506 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -561.114764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.114764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.114764 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -157.963 Base-Backbone interact. energy: 0.399 local terms energy: -167.566908 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -502.329765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.329765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.329765 (E_RNA) where: Base-Base interactions energy: -314.122 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.066 local terms energy: -188.141765 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -531.521597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.521597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.521597 (E_RNA) where: Base-Base interactions energy: -360.268 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.604 local terms energy: -170.649672 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -47.338 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -495.514794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.514794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.514794 (E_RNA) where: Base-Base interactions energy: -329.252 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.961 local terms energy: -165.301897 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -404.313645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.313645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.313645 (E_RNA) where: Base-Base interactions energy: -267.258 where: short stacking energy: -126.339 Base-Backbone interact. energy: -0.444 local terms energy: -136.611962 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -361.915515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.915515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.915515 (E_RNA) where: Base-Base interactions energy: -221.815 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.645 local terms energy: -139.454792 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -193.225917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.225917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.225917 (E_RNA) where: Base-Base interactions energy: -80.417 where: short stacking energy: -72.563 Base-Backbone interact. energy: -1.555 local terms energy: -111.253489 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -241.764594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.764594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.764594 (E_RNA) where: Base-Base interactions energy: -124.173 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.517 local terms energy: -117.074515 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -175.612196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.612196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.612196 (E_RNA) where: Base-Base interactions energy: -75.989 where: short stacking energy: -63.509 Base-Backbone interact. energy: 0.275 local terms energy: -99.897811 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -11.220 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -597.627914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627914 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -190.199 Base-Backbone interact. energy: -0.118 local terms energy: -197.647531 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -551.247528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.247528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.247528 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -151.367 Base-Backbone interact. energy: 0.205 local terms energy: -172.674759 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -521.667195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.667195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667195 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.625 local terms energy: -181.335504 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.643 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -540.117033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.117033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.117033 (E_RNA) where: Base-Base interactions energy: -352.658 where: short stacking energy: -151.822 Base-Backbone interact. energy: -1.670 local terms energy: -185.789601 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -450.472141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.472141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.472141 (E_RNA) where: Base-Base interactions energy: -287.500 where: short stacking energy: -135.076 Base-Backbone interact. energy: -1.056 local terms energy: -161.916119 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -30.436 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -399.887375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.887375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.887375 (E_RNA) where: Base-Base interactions energy: -276.029 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.436 local terms energy: -123.421701 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -393.102518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.102518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.102518 (E_RNA) where: Base-Base interactions energy: -249.533 where: short stacking energy: -124.600 Base-Backbone interact. energy: 0.042 local terms energy: -143.611620 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -268.566426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.566426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.566426 (E_RNA) where: Base-Base interactions energy: -143.113 where: short stacking energy: -87.162 Base-Backbone interact. energy: -1.800 local terms energy: -123.653740 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -167.618208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.618208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.618208 (E_RNA) where: Base-Base interactions energy: -50.171 where: short stacking energy: -46.298 Base-Backbone interact. energy: 2.027 local terms energy: -119.473591 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -173.376088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.376088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.376088 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.361 local terms energy: -97.269402 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -583.796230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.796230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796230 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -188.553 Base-Backbone interact. energy: -0.687 local terms energy: -187.983677 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -590.621179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621179 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -164.138 Base-Backbone interact. energy: -1.749 local terms energy: -169.876751 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -559.187662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187662 (E_RNA) where: Base-Base interactions energy: -377.008 where: short stacking energy: -175.175 Base-Backbone interact. energy: -1.024 local terms energy: -181.156510 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -493.912313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.912313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.912313 (E_RNA) where: Base-Base interactions energy: -326.239 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.818 local terms energy: -166.854740 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -441.376580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.376580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.376580 (E_RNA) where: Base-Base interactions energy: -289.823 where: short stacking energy: -140.292 Base-Backbone interact. energy: 0.715 local terms energy: -152.268148 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -415.138203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.138203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.138203 (E_RNA) where: Base-Base interactions energy: -274.064 where: short stacking energy: -137.113 Base-Backbone interact. energy: -1.625 local terms energy: -139.449117 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -415.488051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.488051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.488051 (E_RNA) where: Base-Base interactions energy: -272.095 where: short stacking energy: -122.128 Base-Backbone interact. energy: 0.553 local terms energy: -143.946131 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -35.046 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -268.769213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.769213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.769213 (E_RNA) where: Base-Base interactions energy: -144.544 where: short stacking energy: -72.573 Base-Backbone interact. energy: -0.570 local terms energy: -123.655707 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -177.174572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.174572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.174572 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -62.688 Base-Backbone interact. energy: 0.892 local terms energy: -114.675909 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -166.702330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.702330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.702330 (E_RNA) where: Base-Base interactions energy: -54.129 where: short stacking energy: -51.759 Base-Backbone interact. energy: -0.630 local terms energy: -111.943348 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.120 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -600.279536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.279536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279536 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -197.599 Base-Backbone interact. energy: -0.055 local terms energy: -200.778296 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -594.387800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.387800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387800 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -167.256 Base-Backbone interact. energy: -1.850 local terms energy: -191.027876 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -52.458 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: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -558.127217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.127217 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.201 local terms energy: -178.224811 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -497.782306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.782306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.782306 (E_RNA) where: Base-Base interactions energy: -318.609 where: short stacking energy: -153.937 Base-Backbone interact. energy: -1.513 local terms energy: -177.660754 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -475.929047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.929047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.929047 (E_RNA) where: Base-Base interactions energy: -311.275 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.166 local terms energy: -164.488494 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -420.906043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.906043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.906043 (E_RNA) where: Base-Base interactions energy: -272.978 where: short stacking energy: -121.617 Base-Backbone interact. energy: -1.474 local terms energy: -146.453610 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -418.950246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.950246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.950246 (E_RNA) where: Base-Base interactions energy: -273.979 where: short stacking energy: -134.036 Base-Backbone interact. energy: -1.362 local terms energy: -143.608384 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -32.954 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: 311 Temperature: 1.250000 Total energy: -248.767129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.767129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.767129 (E_RNA) where: Base-Base interactions energy: -127.811 where: short stacking energy: -77.828 Base-Backbone interact. energy: 0.193 local terms energy: -121.150048 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.531 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -179.537796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.537796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.537796 (E_RNA) where: Base-Base interactions energy: -60.268 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.244 local terms energy: -119.026006 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.856 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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -168.785456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.785456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.785456 (E_RNA) where: Base-Base interactions energy: -64.580 where: short stacking energy: -50.871 Base-Backbone interact. energy: 1.339 local terms energy: -105.544825 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.004 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.588221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.588221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588221 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -187.486 Base-Backbone interact. energy: -1.075 local terms energy: -204.306473 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -570.745944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.745944 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -183.085 Base-Backbone interact. energy: -1.489 local terms energy: -178.882489 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -567.124482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124482 (E_RNA) where: Base-Base interactions energy: -396.692 where: short stacking energy: -158.136 Base-Backbone interact. energy: 0.392 local terms energy: -170.824520 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -488.395312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.395312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.395312 (E_RNA) where: Base-Base interactions energy: -308.785 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.066 local terms energy: -179.544634 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -45.395 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -461.446283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.446283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.446283 (E_RNA) where: Base-Base interactions energy: -305.892 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.693 local terms energy: -154.861407 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -36.216 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -433.392066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.392066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.392066 (E_RNA) where: Base-Base interactions energy: -277.655 where: short stacking energy: -126.459 Base-Backbone interact. energy: -0.542 local terms energy: -155.195058 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -411.647252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.647252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.647252 (E_RNA) where: Base-Base interactions energy: -248.474 where: short stacking energy: -106.404 Base-Backbone interact. energy: 1.385 local terms energy: -164.557923 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -28.829 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -265.632753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.632753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.632753 (E_RNA) where: Base-Base interactions energy: -150.381 where: short stacking energy: -88.270 Base-Backbone interact. energy: 0.700 local terms energy: -115.952085 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -19.854 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -190.734909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.734909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.734909 (E_RNA) where: Base-Base interactions energy: -95.512 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.388 local terms energy: -94.835745 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -170.612629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.612629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.612629 (E_RNA) where: Base-Base interactions energy: -55.664 where: short stacking energy: -44.609 Base-Backbone interact. energy: -0.967 local terms energy: -113.981604 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: 5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -606.634086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.634086 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -190.067 Base-Backbone interact. energy: -1.387 local terms energy: -205.846299 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -588.531624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531624 (E_RNA) where: Base-Base interactions energy: -387.576 where: short stacking energy: -180.736 Base-Backbone interact. energy: -2.473 local terms energy: -198.482573 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -54.013 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -547.262468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.262468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.262468 (E_RNA) where: Base-Base interactions energy: -371.724 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.947 local terms energy: -174.591212 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -486.599254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.599254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.599254 (E_RNA) where: Base-Base interactions energy: -330.378 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.908 local terms energy: -155.312944 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -471.210590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.210590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.210590 (E_RNA) where: Base-Base interactions energy: -305.321 where: short stacking energy: -143.416 Base-Backbone interact. energy: -0.201 local terms energy: -165.688680 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -431.556987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.556987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.556987 (E_RNA) where: Base-Base interactions energy: -280.922 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.171 local terms energy: -150.463400 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -415.383277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.383277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.383277 (E_RNA) where: Base-Base interactions energy: -273.943 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.093 local terms energy: -141.347258 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -246.208578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.208578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.208578 (E_RNA) where: Base-Base interactions energy: -122.468 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.384 local terms energy: -123.356306 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -164.184027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.184027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.184027 (E_RNA) where: Base-Base interactions energy: -57.920 where: short stacking energy: -45.397 Base-Backbone interact. energy: 7.163 local terms energy: -113.427752 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: 6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -158.225046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.225046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.225046 (E_RNA) where: Base-Base interactions energy: -60.407 where: short stacking energy: -55.047 Base-Backbone interact. energy: -0.365 local terms energy: -97.452228 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: 2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -585.030262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.030262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.030262 (E_RNA) where: Base-Base interactions energy: -387.977 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.908 local terms energy: -196.145723 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -575.841946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841946 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -177.640 Base-Backbone interact. energy: -0.642 local terms energy: -185.833505 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -55.371 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -549.993703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.993703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.993703 (E_RNA) where: Base-Base interactions energy: -377.985 where: short stacking energy: -155.645 Base-Backbone interact. energy: -2.815 local terms energy: -169.193918 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -488.338637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.338637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.338637 (E_RNA) where: Base-Base interactions energy: -312.134 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.282 local terms energy: -175.922282 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -481.837600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.837600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.837600 (E_RNA) where: Base-Base interactions energy: -313.543 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.801 local terms energy: -167.493385 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -416.392481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.392481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.392481 (E_RNA) where: Base-Base interactions energy: -258.011 where: short stacking energy: -129.586 Base-Backbone interact. energy: 1.484 local terms energy: -159.865306 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -399.895515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.895515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.895515 (E_RNA) where: Base-Base interactions energy: -248.371 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.550 local terms energy: -150.974666 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -296.760506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.760506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.760506 (E_RNA) where: Base-Base interactions energy: -167.669 where: short stacking energy: -86.764 Base-Backbone interact. energy: 1.503 local terms energy: -130.594067 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -166.980676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.980676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.980676 (E_RNA) where: Base-Base interactions energy: -69.903 where: short stacking energy: -46.109 Base-Backbone interact. energy: 1.798 local terms energy: -98.875430 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: 8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -161.174191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.174191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.174191 (E_RNA) where: Base-Base interactions energy: -50.590 where: short stacking energy: -41.521 Base-Backbone interact. energy: 0.981 local terms energy: -111.564817 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.429 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: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -601.636564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.636564 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -174.163 Base-Backbone interact. energy: 0.456 local terms energy: -186.920808 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -28.872 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -580.612620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612620 (E_RNA) where: Base-Base interactions energy: -398.024 where: short stacking energy: -181.864 Base-Backbone interact. energy: -0.484 local terms energy: -182.104194 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.841 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: 315 Temperature: 1.000000 Total energy: -564.350898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350898 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.250 local terms energy: -181.783087 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -492.488120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.488120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488120 (E_RNA) where: Base-Base interactions energy: -319.354 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.327 local terms energy: -172.807491 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.321 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -469.651717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.651717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.651717 (E_RNA) where: Base-Base interactions energy: -308.907 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.734 local terms energy: -160.010318 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -430.429973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.429973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.429973 (E_RNA) where: Base-Base interactions energy: -279.168 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.326 local terms energy: -150.936626 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -416.301856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.301856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.301856 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.252 local terms energy: -155.398003 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -271.852818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.852818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.852818 (E_RNA) where: Base-Base interactions energy: -148.141 where: short stacking energy: -85.158 Base-Backbone interact. energy: -1.165 local terms energy: -122.546627 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -176.266338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.266338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.266338 (E_RNA) where: Base-Base interactions energy: -67.984 where: short stacking energy: -53.730 Base-Backbone interact. energy: -0.450 local terms energy: -107.832340 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -18.078 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -177.429237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.429237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.429237 (E_RNA) where: Base-Base interactions energy: -55.930 where: short stacking energy: -51.957 Base-Backbone interact. energy: -1.017 local terms energy: -120.482660 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -592.756685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.756685 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.557 local terms energy: -187.982575 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -586.278519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278519 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.412 local terms energy: -193.628090 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -51.004 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -558.887662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.887662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887662 (E_RNA) where: Base-Base interactions energy: -380.436 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.207 local terms energy: -178.244365 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -488.740057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.740057 (E_RNA) where: Base-Base interactions energy: -304.860 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.670 local terms energy: -183.209826 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -454.251790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.251790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.251790 (E_RNA) where: Base-Base interactions energy: -293.727 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.418 local terms energy: -160.107009 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -438.723332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.723332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.723332 (E_RNA) where: Base-Base interactions energy: -297.785 where: short stacking energy: -134.071 Base-Backbone interact. energy: -0.269 local terms energy: -140.669666 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -452.697397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.697397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.697397 (E_RNA) where: Base-Base interactions energy: -281.285 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.644 local terms energy: -170.768301 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -279.831387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.831387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.831387 (E_RNA) where: Base-Base interactions energy: -140.147 where: short stacking energy: -73.872 Base-Backbone interact. energy: -2.681 local terms energy: -137.003702 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -167.605462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.605462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.605462 (E_RNA) where: Base-Base interactions energy: -52.497 where: short stacking energy: -50.492 Base-Backbone interact. energy: -0.431 local terms energy: -114.677563 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -18.037 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: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -173.948193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.948193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.948193 (E_RNA) where: Base-Base interactions energy: -71.964 where: short stacking energy: -60.437 Base-Backbone interact. energy: 0.808 local terms energy: -102.792089 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: 2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -599.863652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.863652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863652 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -184.274 Base-Backbone interact. energy: -0.826 local terms energy: -187.975374 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.989 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -564.369233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.369233 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.836 local terms energy: -180.910971 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -44.928 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -579.020217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020217 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.439 local terms energy: -181.499413 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -47.526 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -472.372759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.372759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.372759 (E_RNA) where: Base-Base interactions energy: -303.011 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.382 local terms energy: -168.979240 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -470.827760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.827760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.827760 (E_RNA) where: Base-Base interactions energy: -300.735 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.879 local terms energy: -169.213609 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -44.267 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -436.085837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.085837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.085837 (E_RNA) where: Base-Base interactions energy: -272.171 where: short stacking energy: -128.955 Base-Backbone interact. energy: 0.172 local terms energy: -164.086567 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -416.479321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.479321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.479321 (E_RNA) where: Base-Base interactions energy: -263.676 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.722 local terms energy: -152.081403 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -292.178805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.178805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.178805 (E_RNA) where: Base-Base interactions energy: -170.124 where: short stacking energy: -90.363 Base-Backbone interact. energy: 1.357 local terms energy: -123.411768 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -198.216715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.216715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.216715 (E_RNA) where: Base-Base interactions energy: -88.277 where: short stacking energy: -62.959 Base-Backbone interact. energy: 0.742 local terms energy: -110.681942 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: 3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -163.434638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.434638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.434638 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -57.375 Base-Backbone interact. energy: 2.251 local terms energy: -104.632691 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -580.808858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808858 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.253 local terms energy: -188.851096 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -29.550 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: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -555.954656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.954656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.954656 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.261 local terms energy: -176.099523 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -36.774 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -561.515150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515150 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -146.011 Base-Backbone interact. energy: -1.385 local terms energy: -189.139062 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -502.390282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.390282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.390282 (E_RNA) where: Base-Base interactions energy: -330.638 where: short stacking energy: -164.095 Base-Backbone interact. energy: 0.576 local terms energy: -172.329014 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -463.384997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.384997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.384997 (E_RNA) where: Base-Base interactions energy: -299.307 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.262 local terms energy: -163.816100 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -456.151400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.151400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151400 (E_RNA) where: Base-Base interactions energy: -302.037 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.157 local terms energy: -153.957375 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -44.084 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -421.256681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.256681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.256681 (E_RNA) where: Base-Base interactions energy: -279.910 where: short stacking energy: -128.894 Base-Backbone interact. energy: -0.065 local terms energy: -141.282429 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -270.287480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.287480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.287480 (E_RNA) where: Base-Base interactions energy: -124.587 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.165 local terms energy: -145.535664 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -189.786696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.786696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.786696 (E_RNA) where: Base-Base interactions energy: -81.362 where: short stacking energy: -57.963 Base-Backbone interact. energy: 1.437 local terms energy: -109.861683 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -18.511 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -170.631656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.631656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.631656 (E_RNA) where: Base-Base interactions energy: -62.333 where: short stacking energy: -56.941 Base-Backbone interact. energy: -1.117 local terms energy: -107.181204 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -599.632584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632584 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.886 local terms energy: -199.169235 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -49.509 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -570.801762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801762 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -172.751 Base-Backbone interact. energy: -3.255 local terms energy: -179.732185 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -548.002172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.002172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.002172 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -160.417 Base-Backbone interact. energy: -2.053 local terms energy: -170.984010 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -29.508 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: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -478.747429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.747429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.747429 (E_RNA) where: Base-Base interactions energy: -318.011 where: short stacking energy: -145.304 Base-Backbone interact. energy: -1.702 local terms energy: -159.034430 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -480.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.027527 (E_RNA) where: Base-Base interactions energy: -303.505 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.126 local terms energy: -176.396817 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -431.857547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.857547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.857547 (E_RNA) where: Base-Base interactions energy: -287.397 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.301 local terms energy: -144.158923 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -35.266 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -430.071439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.071439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.071439 (E_RNA) where: Base-Base interactions energy: -276.702 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.259 local terms energy: -153.110001 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -38.075 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -316.448711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.448711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.448711 (E_RNA) where: Base-Base interactions energy: -178.187 where: short stacking energy: -92.669 Base-Backbone interact. energy: -0.614 local terms energy: -137.647829 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -192.545627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.545627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.545627 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -61.301 Base-Backbone interact. energy: -1.127 local terms energy: -124.011391 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -168.899726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.899726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.899726 (E_RNA) where: Base-Base interactions energy: -63.206 where: short stacking energy: -52.275 Base-Backbone interact. energy: -0.777 local terms energy: -104.916470 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.326 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -589.443088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443088 (E_RNA) where: Base-Base interactions energy: -393.372 where: short stacking energy: -181.569 Base-Backbone interact. energy: -2.375 local terms energy: -193.696104 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -604.945457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945457 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -182.155 Base-Backbone interact. energy: -0.819 local terms energy: -187.107625 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -33.591 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -552.149455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.149455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149455 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.586 local terms energy: -178.381906 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -503.968129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.968129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.968129 (E_RNA) where: Base-Base interactions energy: -331.900 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.304 local terms energy: -171.763960 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -468.260145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.260145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.260145 (E_RNA) where: Base-Base interactions energy: -295.506 where: short stacking energy: -155.497 Base-Backbone interact. energy: -1.509 local terms energy: -171.245241 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -425.366214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.366214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.366214 (E_RNA) where: Base-Base interactions energy: -273.880 where: short stacking energy: -123.435 Base-Backbone interact. energy: -1.360 local terms energy: -150.126300 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -399.970899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.970899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.970899 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -132.133 Base-Backbone interact. energy: 0.971 local terms energy: -159.413252 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -334.164731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.164731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.164731 (E_RNA) where: Base-Base interactions energy: -181.095 where: short stacking energy: -85.694 Base-Backbone interact. energy: -0.565 local terms energy: -152.504958 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -176.863264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.863264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.863264 (E_RNA) where: Base-Base interactions energy: -71.891 where: short stacking energy: -63.275 Base-Backbone interact. energy: -0.956 local terms energy: -104.016302 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: 2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -172.261433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.261433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.261433 (E_RNA) where: Base-Base interactions energy: -62.099 where: short stacking energy: -52.643 Base-Backbone interact. energy: -0.583 local terms energy: -109.578740 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -586.251010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.251010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251010 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -174.931 Base-Backbone interact. energy: -1.629 local terms energy: -188.196166 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -589.211796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.211796 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.600 local terms energy: -195.680373 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -557.520596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.520596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520596 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -159.964 Base-Backbone interact. energy: -1.184 local terms energy: -165.776801 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -508.651005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.651005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.651005 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.400 local terms energy: -169.635307 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -451.796003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.796003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.796003 (E_RNA) where: Base-Base interactions energy: -292.082 where: short stacking energy: -144.469 Base-Backbone interact. energy: -1.907 local terms energy: -157.807799 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -429.567971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.567971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.567971 (E_RNA) where: Base-Base interactions energy: -259.186 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.756 local terms energy: -169.626184 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -407.111926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.111926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.111926 (E_RNA) where: Base-Base interactions energy: -255.409 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.712 local terms energy: -150.991060 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -312.199828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.199828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.199828 (E_RNA) where: Base-Base interactions energy: -176.885 where: short stacking energy: -98.495 Base-Backbone interact. energy: 0.236 local terms energy: -135.550857 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.009 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -195.189307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.189307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.189307 (E_RNA) where: Base-Base interactions energy: -95.027 where: short stacking energy: -56.932 Base-Backbone interact. energy: -0.155 local terms energy: -100.007201 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -166.695543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.695543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.695543 (E_RNA) where: Base-Base interactions energy: -55.329 where: short stacking energy: -53.933 Base-Backbone interact. energy: -1.488 local terms energy: -109.878359 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -578.631409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.631409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631409 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.159 local terms energy: -194.392015 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -45.706 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -564.126414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126414 (E_RNA) where: Base-Base interactions energy: -385.011 where: short stacking energy: -171.543 Base-Backbone interact. energy: -1.856 local terms energy: -177.259203 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -44.387 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -564.365757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.365757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.365757 (E_RNA) where: Base-Base interactions energy: -382.001 where: short stacking energy: -166.024 Base-Backbone interact. energy: 0.989 local terms energy: -183.354460 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -486.624411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.624411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624411 (E_RNA) where: Base-Base interactions energy: -317.487 where: short stacking energy: -134.137 Base-Backbone interact. energy: 0.107 local terms energy: -169.243921 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -462.333357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.333357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.333357 (E_RNA) where: Base-Base interactions energy: -303.694 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.765 local terms energy: -157.873704 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -43.266 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -459.050818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.050818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.050818 (E_RNA) where: Base-Base interactions energy: -303.639 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.131 local terms energy: -155.280124 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -427.250204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.250204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.250204 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -126.645 Base-Backbone interact. energy: -0.888 local terms energy: -146.814172 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -32.372 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -339.584912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.584912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.584912 (E_RNA) where: Base-Base interactions energy: -207.667 where: short stacking energy: -96.381 Base-Backbone interact. energy: -0.121 local terms energy: -131.796411 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -183.192141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.192141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.192141 (E_RNA) where: Base-Base interactions energy: -91.626 where: short stacking energy: -85.474 Base-Backbone interact. energy: -0.878 local terms energy: -90.687562 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -181.165143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.165143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.165143 (E_RNA) where: Base-Base interactions energy: -90.628 where: short stacking energy: -54.546 Base-Backbone interact. energy: -1.259 local terms energy: -89.278855 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -18.228 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -598.041087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041087 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -179.823 Base-Backbone interact. energy: -0.126 local terms energy: -187.373033 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -26.559 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -561.628004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.628004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628004 (E_RNA) where: Base-Base interactions energy: -381.523 where: short stacking energy: -166.737 Base-Backbone interact. energy: 2.371 local terms energy: -182.475677 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -572.396875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396875 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -174.621 Base-Backbone interact. energy: -2.126 local terms energy: -186.163903 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -451.772944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.772944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.772944 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.266 local terms energy: -163.633459 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -36.409 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -466.503892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.503892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.503892 (E_RNA) where: Base-Base interactions energy: -313.018 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.762 local terms energy: -152.724045 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -444.063519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.063519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.063519 (E_RNA) where: Base-Base interactions energy: -294.342 where: short stacking energy: -142.706 Base-Backbone interact. energy: -1.268 local terms energy: -148.453165 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -430.452208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.452208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.452208 (E_RNA) where: Base-Base interactions energy: -268.212 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.214 local terms energy: -162.025596 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -34.909 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: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -338.700348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.700348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.700348 (E_RNA) where: Base-Base interactions energy: -216.615 where: short stacking energy: -80.337 Base-Backbone interact. energy: 1.931 local terms energy: -124.016224 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -170.260451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.260451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.260451 (E_RNA) where: Base-Base interactions energy: -57.105 where: short stacking energy: -54.469 Base-Backbone interact. energy: 0.091 local terms energy: -113.246471 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -168.188826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.188826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.188826 (E_RNA) where: Base-Base interactions energy: -71.910 where: short stacking energy: -61.936 Base-Backbone interact. energy: 0.970 local terms energy: -97.249061 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: 1.393 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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -594.809753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809753 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -182.065 Base-Backbone interact. energy: 0.050 local terms energy: -187.158505 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -575.338336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.338336 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -168.116 Base-Backbone interact. energy: 0.470 local terms energy: -183.306545 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -46.428 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: 324 Temperature: 1.000000 Total energy: -569.353002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.353002 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -179.815 Base-Backbone interact. energy: -0.796 local terms energy: -182.539687 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -445.665173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.665173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.665173 (E_RNA) where: Base-Base interactions energy: -296.186 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.919 local terms energy: -148.561076 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -481.086297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.086297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.086297 (E_RNA) where: Base-Base interactions energy: -316.641 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.413 local terms energy: -164.032018 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -26.687 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: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -436.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.938102 (E_RNA) where: Base-Base interactions energy: -285.351 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.168 local terms energy: -151.418578 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -439.362021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.362021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.362021 (E_RNA) where: Base-Base interactions energy: -285.341 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.521 local terms energy: -153.499964 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -351.268251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.268251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.268251 (E_RNA) where: Base-Base interactions energy: -217.249 where: short stacking energy: -98.540 Base-Backbone interact. energy: -0.461 local terms energy: -133.558187 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -187.318238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.318238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.318238 (E_RNA) where: Base-Base interactions energy: -58.003 where: short stacking energy: -58.003 Base-Backbone interact. energy: -0.631 local terms energy: -128.684950 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -162.296460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.296460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.296460 (E_RNA) where: Base-Base interactions energy: -60.272 where: short stacking energy: -55.680 Base-Backbone interact. energy: 1.477 local terms energy: -103.501582 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -590.784945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.784945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.784945 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.797 local terms energy: -175.782529 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -46.936 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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -571.934090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.934090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934090 (E_RNA) where: Base-Base interactions energy: -382.476 where: short stacking energy: -173.720 Base-Backbone interact. energy: 0.802 local terms energy: -190.260607 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -52.958 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -548.515916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.515916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.515916 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.859 local terms energy: -169.066029 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -43.360 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: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -496.398616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.398616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.398616 (E_RNA) where: Base-Base interactions energy: -316.950 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.355 local terms energy: -179.094163 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -37.607 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: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -444.852284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.852284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.852284 (E_RNA) where: Base-Base interactions energy: -290.900 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.217 local terms energy: -153.735390 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -450.873970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.873970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.873970 (E_RNA) where: Base-Base interactions energy: -300.150 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.264 local terms energy: -150.459650 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -456.977516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.977516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.977516 (E_RNA) where: Base-Base interactions energy: -296.306 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.381 local terms energy: -160.290411 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -46.544 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: 325 Temperature: 1.250000 Total energy: -374.779592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.779592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.779592 (E_RNA) where: Base-Base interactions energy: -217.046 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.672 local terms energy: -157.061919 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -178.920078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.920078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.920078 (E_RNA) where: Base-Base interactions energy: -85.153 where: short stacking energy: -63.167 Base-Backbone interact. energy: -1.774 local terms energy: -91.992365 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -168.818475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.818475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.818475 (E_RNA) where: Base-Base interactions energy: -62.382 where: short stacking energy: -52.361 Base-Backbone interact. energy: -1.089 local terms energy: -105.347408 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -602.730080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.730080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.730080 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -182.661 Base-Backbone interact. energy: -0.286 local terms energy: -193.416465 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -550.548262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.548262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548262 (E_RNA) where: Base-Base interactions energy: -367.766 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.742 local terms energy: -182.040462 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -550.452815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.452815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452815 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.301 local terms energy: -180.427818 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -44.307 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -508.016195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.016195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.016195 (E_RNA) where: Base-Base interactions energy: -330.594 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.869 local terms energy: -176.552314 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -467.563269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.563269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.563269 (E_RNA) where: Base-Base interactions energy: -295.605 where: short stacking energy: -127.026 Base-Backbone interact. energy: -0.685 local terms energy: -171.273138 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -427.539676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.539676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.539676 (E_RNA) where: Base-Base interactions energy: -264.436 where: short stacking energy: -116.726 Base-Backbone interact. energy: -0.816 local terms energy: -162.287685 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -457.477340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.477340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.477340 (E_RNA) where: Base-Base interactions energy: -298.064 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.786 local terms energy: -158.627236 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -344.703893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703893 (E_RNA) where: Base-Base interactions energy: -199.313 where: short stacking energy: -93.139 Base-Backbone interact. energy: -0.933 local terms energy: -144.457616 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -198.648263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.648263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.648263 (E_RNA) where: Base-Base interactions energy: -86.098 where: short stacking energy: -72.522 Base-Backbone interact. energy: 0.701 local terms energy: -113.251261 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -187.709644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.709644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.709644 (E_RNA) where: Base-Base interactions energy: -85.243 where: short stacking energy: -65.770 Base-Backbone interact. energy: -0.688 local terms energy: -101.779029 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -12.689 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -585.976991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.976991 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -183.819 Base-Backbone interact. energy: -0.559 local terms energy: -188.610464 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.691 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -550.256894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.256894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.256894 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.650 local terms energy: -176.080702 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -45.242 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -541.654033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.654033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.654033 (E_RNA) where: Base-Base interactions energy: -363.949 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.687 local terms energy: -177.017483 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -44.446 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: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -502.187335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.187335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187335 (E_RNA) where: Base-Base interactions energy: -327.446 where: short stacking energy: -150.184 Base-Backbone interact. energy: -1.172 local terms energy: -173.569240 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -476.530063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.530063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.530063 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -152.209 Base-Backbone interact. energy: -2.205 local terms energy: -169.572724 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -471.578702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.578702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.578702 (E_RNA) where: Base-Base interactions energy: -301.437 where: short stacking energy: -154.210 Base-Backbone interact. energy: -1.668 local terms energy: -168.474261 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -395.933833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.933833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.933833 (E_RNA) where: Base-Base interactions energy: -265.146 where: short stacking energy: -115.984 Base-Backbone interact. energy: -0.819 local terms energy: -129.969025 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -293.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.291981 (E_RNA) where: Base-Base interactions energy: -170.082 where: short stacking energy: -90.778 Base-Backbone interact. energy: 1.040 local terms energy: -124.249334 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -195.757234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.757234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.757234 (E_RNA) where: Base-Base interactions energy: -78.538 where: short stacking energy: -56.695 Base-Backbone interact. energy: -1.638 local terms energy: -115.581155 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -178.142665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.142665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.142665 (E_RNA) where: Base-Base interactions energy: -67.447 where: short stacking energy: -56.685 Base-Backbone interact. energy: 2.511 local terms energy: -113.206315 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: 1.344 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -583.558773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558773 (E_RNA) where: Base-Base interactions energy: -396.003 where: short stacking energy: -179.310 Base-Backbone interact. energy: -0.713 local terms energy: -186.842825 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -570.770157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.770157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770157 (E_RNA) where: Base-Base interactions energy: -382.149 where: short stacking energy: -161.607 Base-Backbone interact. energy: -1.690 local terms energy: -186.930778 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -512.462257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.462257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.462257 (E_RNA) where: Base-Base interactions energy: -336.770 where: short stacking energy: -138.004 Base-Backbone interact. energy: -1.051 local terms energy: -174.640730 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -39.778 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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -500.728070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.728070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728070 (E_RNA) where: Base-Base interactions energy: -324.885 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.208 local terms energy: -175.635178 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -43.083 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: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -474.811072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.811072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.811072 (E_RNA) where: Base-Base interactions energy: -299.913 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.623 local terms energy: -174.275083 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -446.037789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.037789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.037789 (E_RNA) where: Base-Base interactions energy: -298.472 where: short stacking energy: -133.380 Base-Backbone interact. energy: -1.011 local terms energy: -146.554763 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -410.933593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.933593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.933593 (E_RNA) where: Base-Base interactions energy: -268.088 where: short stacking energy: -115.874 Base-Backbone interact. energy: 0.178 local terms energy: -143.023515 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -259.605657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.605657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.605657 (E_RNA) where: Base-Base interactions energy: -134.101 where: short stacking energy: -68.171 Base-Backbone interact. energy: -0.660 local terms energy: -124.844242 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -175.744753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.744753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.744753 (E_RNA) where: Base-Base interactions energy: -56.923 where: short stacking energy: -47.409 Base-Backbone interact. energy: -1.057 local terms energy: -117.765067 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: 5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -166.506711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.506711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.506711 (E_RNA) where: Base-Base interactions energy: -65.603 where: short stacking energy: -63.699 Base-Backbone interact. energy: 1.394 local terms energy: -102.297063 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -585.023978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.023978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023978 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -183.520 Base-Backbone interact. energy: -0.070 local terms energy: -186.922437 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -43.996 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -565.601573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.601573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601573 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -148.071 Base-Backbone interact. energy: -1.768 local terms energy: -182.608389 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -26.792 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: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -545.866943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.866943 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.756 local terms energy: -176.107279 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -512.492088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.492088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.492088 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -163.859 Base-Backbone interact. energy: 4.615 local terms energy: -181.023356 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -45.645 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -472.203161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203161 (E_RNA) where: Base-Base interactions energy: -311.920 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.678 local terms energy: -159.604877 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -42.788 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -444.801679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.801679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.801679 (E_RNA) where: Base-Base interactions energy: -275.646 where: short stacking energy: -132.165 Base-Backbone interact. energy: -0.560 local terms energy: -168.595493 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -41.147 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -430.576010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.576010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.576010 (E_RNA) where: Base-Base interactions energy: -280.523 where: short stacking energy: -140.303 Base-Backbone interact. energy: 0.152 local terms energy: -150.204977 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -235.461725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.461725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.461725 (E_RNA) where: Base-Base interactions energy: -127.200 where: short stacking energy: -79.542 Base-Backbone interact. energy: 0.443 local terms energy: -108.704737 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.026 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -185.111642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.111642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.111642 (E_RNA) where: Base-Base interactions energy: -67.373 where: short stacking energy: -64.713 Base-Backbone interact. energy: 1.314 local terms energy: -119.052504 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -184.137071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.137071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.137071 (E_RNA) where: Base-Base interactions energy: -72.264 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.884 local terms energy: -110.989357 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -26.799 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -603.932475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.932475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932475 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -177.214 Base-Backbone interact. energy: -2.877 local terms energy: -182.789778 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -571.704645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704645 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -165.497 Base-Backbone interact. energy: -2.366 local terms energy: -161.524544 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -541.802980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.802980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802980 (E_RNA) where: Base-Base interactions energy: -364.081 where: short stacking energy: -163.717 Base-Backbone interact. energy: -1.644 local terms energy: -176.077956 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -42.998 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: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -507.256358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.256358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256358 (E_RNA) where: Base-Base interactions energy: -326.862 where: short stacking energy: -149.924 Base-Backbone interact. energy: -1.247 local terms energy: -179.147281 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -27.155 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -474.895659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.895659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895659 (E_RNA) where: Base-Base interactions energy: -310.440 where: short stacking energy: -153.905 Base-Backbone interact. energy: 0.409 local terms energy: -164.864625 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -433.622182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.622182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.622182 (E_RNA) where: Base-Base interactions energy: -294.784 where: short stacking energy: -129.935 Base-Backbone interact. energy: -1.117 local terms energy: -137.721641 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -32.149 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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -439.176471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.176471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.176471 (E_RNA) where: Base-Base interactions energy: -286.275 where: short stacking energy: -129.920 Base-Backbone interact. energy: -1.004 local terms energy: -151.897615 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -265.726072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.726072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.726072 (E_RNA) where: Base-Base interactions energy: -144.157 where: short stacking energy: -101.569 Base-Backbone interact. energy: -0.181 local terms energy: -121.387602 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -174.430312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.430312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.430312 (E_RNA) where: Base-Base interactions energy: -61.894 where: short stacking energy: -55.180 Base-Backbone interact. energy: 0.865 local terms energy: -113.401702 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: 0.475 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -171.087115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.087115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.087115 (E_RNA) where: Base-Base interactions energy: -67.890 where: short stacking energy: -54.122 Base-Backbone interact. energy: 2.519 local terms energy: -105.716136 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -6.385 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -588.037388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037388 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -176.591 Base-Backbone interact. energy: -1.219 local terms energy: -186.565871 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -48.884 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -569.344420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344420 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.742 local terms energy: -185.853643 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -39.392 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -535.201513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.201513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201513 (E_RNA) where: Base-Base interactions energy: -343.793 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.864 local terms energy: -190.544861 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.747 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: 331 Temperature: 1.050000 Total energy: -508.077958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.077958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.077958 (E_RNA) where: Base-Base interactions energy: -344.695 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.372 local terms energy: -163.011655 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -471.627593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.627593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.627593 (E_RNA) where: Base-Base interactions energy: -310.976 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.770 local terms energy: -159.881337 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -37.364 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -435.030249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.030249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.030249 (E_RNA) where: Base-Base interactions energy: -274.950 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.418 local terms energy: -159.661900 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -416.814222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.814222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.814222 (E_RNA) where: Base-Base interactions energy: -268.621 where: short stacking energy: -121.368 Base-Backbone interact. energy: -1.188 local terms energy: -147.005151 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -262.899799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.899799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.899799 (E_RNA) where: Base-Base interactions energy: -131.704 where: short stacking energy: -83.501 Base-Backbone interact. energy: 0.514 local terms energy: -131.709708 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -7.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -178.215693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.215693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.215693 (E_RNA) where: Base-Base interactions energy: -78.200 where: short stacking energy: -55.056 Base-Backbone interact. energy: -0.738 local terms energy: -99.278557 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -154.749368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.749368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.749368 (E_RNA) where: Base-Base interactions energy: -74.747 where: short stacking energy: -55.357 Base-Backbone interact. energy: 0.056 local terms energy: -80.058397 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: 1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -581.327262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.327262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327262 (E_RNA) where: Base-Base interactions energy: -402.701 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.320 local terms energy: -178.305482 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -574.359123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359123 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -169.570 Base-Backbone interact. energy: -2.181 local terms energy: -173.179344 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -528.039257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.039257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039257 (E_RNA) where: Base-Base interactions energy: -346.014 where: short stacking energy: -156.209 Base-Backbone interact. energy: -1.034 local terms energy: -180.990841 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -478.397261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.397261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.397261 (E_RNA) where: Base-Base interactions energy: -320.108 where: short stacking energy: -131.283 Base-Backbone interact. energy: 0.805 local terms energy: -159.094461 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -482.718898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.718898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.718898 (E_RNA) where: Base-Base interactions energy: -317.099 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.403 local terms energy: -165.216619 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -436.508224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.508224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.508224 (E_RNA) where: Base-Base interactions energy: -287.122 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.943 local terms energy: -148.443638 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -418.498444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.498444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.498444 (E_RNA) where: Base-Base interactions energy: -283.483 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.926 local terms energy: -134.089070 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -15.915 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -187.804341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.804341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.804341 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -58.799 Base-Backbone interact. energy: 0.341 local terms energy: -119.425387 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -188.399057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.399057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.399057 (E_RNA) where: Base-Base interactions energy: -86.313 where: short stacking energy: -54.201 Base-Backbone interact. energy: 2.649 local terms energy: -104.735429 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -163.071857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.071857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.071857 (E_RNA) where: Base-Base interactions energy: -67.273 where: short stacking energy: -46.715 Base-Backbone interact. energy: 2.693 local terms energy: -98.491830 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -584.073607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.073607 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -176.291 Base-Backbone interact. energy: -0.347 local terms energy: -183.678654 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -589.166433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.166433 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.845 local terms energy: -180.914828 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -529.764305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.764305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764305 (E_RNA) where: Base-Base interactions energy: -357.765 where: short stacking energy: -152.420 Base-Backbone interact. energy: -1.587 local terms energy: -170.412379 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -494.161826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.161826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.161826 (E_RNA) where: Base-Base interactions energy: -322.989 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.035 local terms energy: -171.137740 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -472.653013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.653013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.653013 (E_RNA) where: Base-Base interactions energy: -316.487 where: short stacking energy: -140.841 Base-Backbone interact. energy: -1.005 local terms energy: -155.160555 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -413.081803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.081803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.081803 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -123.488 Base-Backbone interact. energy: 0.240 local terms energy: -141.574779 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -29.372 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -390.181836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.181836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.181836 (E_RNA) where: Base-Base interactions energy: -247.088 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.534 local terms energy: -142.558956 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -236.577121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.577121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.577121 (E_RNA) where: Base-Base interactions energy: -119.374 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.160 local terms energy: -117.042499 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.820 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -205.660621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.660621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.660621 (E_RNA) where: Base-Base interactions energy: -90.979 where: short stacking energy: -62.443 Base-Backbone interact. energy: -0.548 local terms energy: -114.133427 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: 2.648 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -173.683681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.683681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.683681 (E_RNA) where: Base-Base interactions energy: -81.916 where: short stacking energy: -55.213 Base-Backbone interact. energy: 0.543 local terms energy: -92.310014 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -587.913123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.913123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913123 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.595 local terms energy: -192.762878 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -589.813732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.813732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813732 (E_RNA) where: Base-Base interactions energy: -399.617 where: short stacking energy: -177.106 Base-Backbone interact. energy: 1.397 local terms energy: -191.593621 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -518.640277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.640277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.640277 (E_RNA) where: Base-Base interactions energy: -336.876 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.039 local terms energy: -181.725363 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -488.768146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.768146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768146 (E_RNA) where: Base-Base interactions energy: -304.020 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.764 local terms energy: -183.984357 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -33.869 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: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -476.333715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.333715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333715 (E_RNA) where: Base-Base interactions energy: -310.627 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.021 local terms energy: -165.685657 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -411.295101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.295101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.295101 (E_RNA) where: Base-Base interactions energy: -265.923 where: short stacking energy: -120.587 Base-Backbone interact. energy: -0.614 local terms energy: -144.758121 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -399.724629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.724629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.724629 (E_RNA) where: Base-Base interactions energy: -256.606 where: short stacking energy: -107.469 Base-Backbone interact. energy: -1.271 local terms energy: -141.847326 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -18.773 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -205.870367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.870367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.870367 (E_RNA) where: Base-Base interactions energy: -101.441 where: short stacking energy: -65.265 Base-Backbone interact. energy: 0.382 local terms energy: -104.811291 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -170.469687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.469687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.469687 (E_RNA) where: Base-Base interactions energy: -53.553 where: short stacking energy: -38.302 Base-Backbone interact. energy: -1.018 local terms energy: -115.898513 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: 2.515 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -190.645981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.645981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.645981 (E_RNA) where: Base-Base interactions energy: -86.062 where: short stacking energy: -64.251 Base-Backbone interact. energy: -0.843 local terms energy: -103.740900 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -576.563134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563134 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -156.867 Base-Backbone interact. energy: -1.287 local terms energy: -191.101398 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -575.764064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764064 (E_RNA) where: Base-Base interactions energy: -394.980 where: short stacking energy: -180.643 Base-Backbone interact. energy: 0.121 local terms energy: -180.905189 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -526.641845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.641845 (E_RNA) where: Base-Base interactions energy: -361.462 where: short stacking energy: -158.060 Base-Backbone interact. energy: 0.497 local terms energy: -165.676786 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -470.880605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.880605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.880605 (E_RNA) where: Base-Base interactions energy: -302.638 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.899 local terms energy: -167.343532 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -486.071091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.071091 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.236 local terms energy: -176.081112 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -26.584 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -431.812900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.812900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.812900 (E_RNA) where: Base-Base interactions energy: -280.614 where: short stacking energy: -138.339 Base-Backbone interact. energy: -1.545 local terms energy: -149.654113 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -384.764555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.764555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.764555 (E_RNA) where: Base-Base interactions energy: -248.844 where: short stacking energy: -116.439 Base-Backbone interact. energy: -0.818 local terms energy: -135.102183 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -189.405316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.405316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.405316 (E_RNA) where: Base-Base interactions energy: -72.350 where: short stacking energy: -49.539 Base-Backbone interact. energy: -0.624 local terms energy: -116.430843 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.022 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: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -199.320801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.320801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.320801 (E_RNA) where: Base-Base interactions energy: -87.163 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.550 local terms energy: -111.607511 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -159.801798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.801798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.801798 (E_RNA) where: Base-Base interactions energy: -56.347 where: short stacking energy: -32.418 Base-Backbone interact. energy: -0.683 local terms energy: -102.772462 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -16.503 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -575.582689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582689 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.307 local terms energy: -188.383508 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -572.378478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.378478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378478 (E_RNA) where: Base-Base interactions energy: -388.698 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.395 local terms energy: -183.285246 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -47.064 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: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -518.654775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.654775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.654775 (E_RNA) where: Base-Base interactions energy: -348.703 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.037 local terms energy: -169.914859 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -513.376701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.376701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.376701 (E_RNA) where: Base-Base interactions energy: -335.626 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.415 local terms energy: -177.335864 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -28.362 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -514.672573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.672573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.672573 (E_RNA) where: Base-Base interactions energy: -353.376 where: short stacking energy: -176.513 Base-Backbone interact. energy: -0.816 local terms energy: -160.480736 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -433.048958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.048958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.048958 (E_RNA) where: Base-Base interactions energy: -264.646 where: short stacking energy: -128.947 Base-Backbone interact. energy: -0.398 local terms energy: -168.005732 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -397.032792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.032792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.032792 (E_RNA) where: Base-Base interactions energy: -255.821 where: short stacking energy: -117.231 Base-Backbone interact. energy: -0.679 local terms energy: -140.532837 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -199.951182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.951182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.951182 (E_RNA) where: Base-Base interactions energy: -84.634 where: short stacking energy: -73.563 Base-Backbone interact. energy: -0.550 local terms energy: -114.766514 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -7.527 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -173.728910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.728910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.728910 (E_RNA) where: Base-Base interactions energy: -66.927 where: short stacking energy: -63.736 Base-Backbone interact. energy: -1.385 local terms energy: -105.416799 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -14.263 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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -175.849541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.849541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.849541 (E_RNA) where: Base-Base interactions energy: -71.367 where: short stacking energy: -52.301 Base-Backbone interact. energy: 0.250 local terms energy: -104.732871 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -582.980247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.980247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980247 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.377 local terms energy: -191.424716 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -567.723677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723677 (E_RNA) where: Base-Base interactions energy: -381.220 where: short stacking energy: -175.944 Base-Backbone interact. energy: -1.279 local terms energy: -185.225597 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -542.126181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.126181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.126181 (E_RNA) where: Base-Base interactions energy: -363.916 where: short stacking energy: -179.065 Base-Backbone interact. energy: -1.602 local terms energy: -176.608121 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -516.716525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.716525 (E_RNA) where: Base-Base interactions energy: -344.233 where: short stacking energy: -147.703 Base-Backbone interact. energy: -1.073 local terms energy: -171.410783 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -469.392414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.392414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.392414 (E_RNA) where: Base-Base interactions energy: -317.064 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.261 local terms energy: -152.067639 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -44.267 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -414.250300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.250300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.250300 (E_RNA) where: Base-Base interactions energy: -254.447 where: short stacking energy: -125.980 Base-Backbone interact. energy: -0.318 local terms energy: -159.485842 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -37.065 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -402.964913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.964913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.964913 (E_RNA) where: Base-Base interactions energy: -285.194 where: short stacking energy: -133.213 Base-Backbone interact. energy: 0.744 local terms energy: -118.514233 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -24.213 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: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -198.616176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.616176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.616176 (E_RNA) where: Base-Base interactions energy: -75.776 where: short stacking energy: -75.310 Base-Backbone interact. energy: -0.895 local terms energy: -121.944776 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -256.957068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.957068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.957068 (E_RNA) where: Base-Base interactions energy: -128.329 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.459 local terms energy: -128.168910 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -15.772 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -184.529779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.529779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.529779 (E_RNA) where: Base-Base interactions energy: -72.992 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.582 local terms energy: -110.955777 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -592.311479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.311479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311479 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -173.971 Base-Backbone interact. energy: -1.266 local terms energy: -179.439785 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -48.787 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -569.324610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324610 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -158.729 Base-Backbone interact. energy: 1.164 local terms energy: -173.144162 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -570.770040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.770040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770040 (E_RNA) where: Base-Base interactions energy: -373.613 where: short stacking energy: -162.272 Base-Backbone interact. energy: -1.826 local terms energy: -195.331414 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -495.927828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927828 (E_RNA) where: Base-Base interactions energy: -325.740 where: short stacking energy: -167.053 Base-Backbone interact. energy: 0.669 local terms energy: -170.856404 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -470.489045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.489045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.489045 (E_RNA) where: Base-Base interactions energy: -299.911 where: short stacking energy: -142.492 Base-Backbone interact. energy: -1.126 local terms energy: -169.451735 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -37.446 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -430.423718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.423718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.423718 (E_RNA) where: Base-Base interactions energy: -271.848 where: short stacking energy: -144.048 Base-Backbone interact. energy: -0.970 local terms energy: -157.606174 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -412.141673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.141673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.141673 (E_RNA) where: Base-Base interactions energy: -273.490 where: short stacking energy: -128.869 Base-Backbone interact. energy: 1.661 local terms energy: -140.312299 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -182.402920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.402920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.402920 (E_RNA) where: Base-Base interactions energy: -67.824 where: short stacking energy: -61.406 Base-Backbone interact. energy: -1.260 local terms energy: -113.319691 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -167.837212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.837212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.837212 (E_RNA) where: Base-Base interactions energy: -73.083 where: short stacking energy: -44.996 Base-Backbone interact. energy: -0.544 local terms energy: -94.210099 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: 4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -230.087138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.087138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.087138 (E_RNA) where: Base-Base interactions energy: -104.427 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.174 local terms energy: -125.485889 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -16.258 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: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -601.609464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.609464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609464 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -185.613 Base-Backbone interact. energy: -1.504 local terms energy: -186.112610 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -577.868398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868398 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -181.739 Base-Backbone interact. energy: -1.178 local terms energy: -164.177958 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -44.889 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -536.531020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.531020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.531020 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.739 local terms energy: -180.477204 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -28.339 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: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -507.243222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.243222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.243222 (E_RNA) where: Base-Base interactions energy: -327.985 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.713 local terms energy: -178.544949 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -459.888216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.888216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.888216 (E_RNA) where: Base-Base interactions energy: -312.050 where: short stacking energy: -130.636 Base-Backbone interact. energy: 1.806 local terms energy: -149.644568 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -26.009 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -420.812576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.812576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.812576 (E_RNA) where: Base-Base interactions energy: -274.812 where: short stacking energy: -112.634 Base-Backbone interact. energy: -1.742 local terms energy: -144.258441 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -20.166 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -431.714591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.714591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.714591 (E_RNA) where: Base-Base interactions energy: -289.101 where: short stacking energy: -136.273 Base-Backbone interact. energy: -1.355 local terms energy: -141.258333 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -193.036531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.036531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.036531 (E_RNA) where: Base-Base interactions energy: -95.990 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.490 local terms energy: -96.556187 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: 6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -194.026826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.026826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.026826 (E_RNA) where: Base-Base interactions energy: -75.223 where: short stacking energy: -52.080 Base-Backbone interact. energy: -1.853 local terms energy: -116.950702 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -5.180 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: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -156.644485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.644485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.644485 (E_RNA) where: Base-Base interactions energy: -70.169 where: short stacking energy: -63.712 Base-Backbone interact. energy: -1.504 local terms energy: -84.971959 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: 0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -614.494888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.494888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.494888 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -193.978 Base-Backbone interact. energy: -0.410 local terms energy: -189.933753 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -575.799673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.799673 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.184 local terms energy: -170.613221 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -528.709702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.709702 (E_RNA) where: Base-Base interactions energy: -357.447 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.458 local terms energy: -170.804703 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -498.899459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.899459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.899459 (E_RNA) where: Base-Base interactions energy: -324.231 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.630 local terms energy: -174.038971 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -457.628348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.628348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.628348 (E_RNA) where: Base-Base interactions energy: -292.583 where: short stacking energy: -136.066 Base-Backbone interact. energy: 0.067 local terms energy: -165.112539 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -433.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.305896 (E_RNA) where: Base-Base interactions energy: -271.247 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.703 local terms energy: -161.355807 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -423.505382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.505382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.505382 (E_RNA) where: Base-Base interactions energy: -263.660 where: short stacking energy: -130.227 Base-Backbone interact. energy: -0.549 local terms energy: -159.295633 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -188.548024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.548024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.548024 (E_RNA) where: Base-Base interactions energy: -84.863 where: short stacking energy: -82.396 Base-Backbone interact. energy: -0.449 local terms energy: -103.236374 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -201.320629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.320629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.320629 (E_RNA) where: Base-Base interactions energy: -87.634 where: short stacking energy: -68.091 Base-Backbone interact. energy: -1.136 local terms energy: -112.550146 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -170.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.940151 (E_RNA) where: Base-Base interactions energy: -68.705 where: short stacking energy: -42.444 Base-Backbone interact. energy: -1.834 local terms energy: -100.401885 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: 4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -601.023944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.023944 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -176.978 Base-Backbone interact. energy: -0.372 local terms energy: -183.803391 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -45.116 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -561.170508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170508 (E_RNA) where: Base-Base interactions energy: -392.469 where: short stacking energy: -156.995 Base-Backbone interact. energy: -1.486 local terms energy: -167.214593 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -529.294085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.294085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.294085 (E_RNA) where: Base-Base interactions energy: -340.932 where: short stacking energy: -161.897 Base-Backbone interact. energy: 0.442 local terms energy: -188.804000 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -472.408720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.408720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.408720 (E_RNA) where: Base-Base interactions energy: -301.561 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.927 local terms energy: -169.920033 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -440.288977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.288977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.288977 (E_RNA) where: Base-Base interactions energy: -282.506 where: short stacking energy: -126.304 Base-Backbone interact. energy: -0.183 local terms energy: -157.600675 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -415.421140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.421140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.421140 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.866 local terms energy: -138.405220 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -418.070423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.070423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.070423 (E_RNA) where: Base-Base interactions energy: -265.976 where: short stacking energy: -120.215 Base-Backbone interact. energy: -0.780 local terms energy: -151.314656 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -185.644137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.644137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.644137 (E_RNA) where: Base-Base interactions energy: -63.360 where: short stacking energy: -58.708 Base-Backbone interact. energy: -1.084 local terms energy: -121.200275 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -174.297830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.297830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.297830 (E_RNA) where: Base-Base interactions energy: -66.828 where: short stacking energy: -40.195 Base-Backbone interact. energy: -1.384 local terms energy: -106.086027 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: 11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -169.640252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.640252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.640252 (E_RNA) where: Base-Base interactions energy: -77.061 where: short stacking energy: -60.448 Base-Backbone interact. energy: -0.768 local terms energy: -91.811546 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -594.205714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205714 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -187.348 Base-Backbone interact. energy: 0.977 local terms energy: -193.663215 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -565.577264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.577264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.577264 (E_RNA) where: Base-Base interactions energy: -385.335 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.689 local terms energy: -179.552743 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -540.429585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.429585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.429585 (E_RNA) where: Base-Base interactions energy: -348.004 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.312 local terms energy: -192.112891 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -51.250 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -463.482445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.482445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.482445 (E_RNA) where: Base-Base interactions energy: -301.312 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.813 local terms energy: -161.357222 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -460.143529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.143529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.143529 (E_RNA) where: Base-Base interactions energy: -299.463 where: short stacking energy: -145.501 Base-Backbone interact. energy: 1.396 local terms energy: -162.076129 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -427.099004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.099004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.099004 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -132.071 Base-Backbone interact. energy: -0.227 local terms energy: -155.096470 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -435.147197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.147197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.147197 (E_RNA) where: Base-Base interactions energy: -296.687 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.209 local terms energy: -138.250889 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -26.419 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -187.067272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.067272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.067272 (E_RNA) where: Base-Base interactions energy: -84.813 where: short stacking energy: -74.190 Base-Backbone interact. energy: -0.363 local terms energy: -101.891233 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -174.651504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.651504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.651504 (E_RNA) where: Base-Base interactions energy: -66.385 where: short stacking energy: -51.416 Base-Backbone interact. energy: -0.973 local terms energy: -107.293469 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -165.193963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.193963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.193963 (E_RNA) where: Base-Base interactions energy: -54.305 where: short stacking energy: -45.785 Base-Backbone interact. energy: -0.430 local terms energy: -110.459311 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: 9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -601.560853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.560853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560853 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -189.144 Base-Backbone interact. energy: -1.576 local terms energy: -180.295899 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -49.845 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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -552.215485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.215485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215485 (E_RNA) where: Base-Base interactions energy: -361.802 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.013 local terms energy: -190.400395 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -51.613 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -577.568897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568897 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.332 local terms energy: -172.398777 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -481.221853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.221853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.221853 (E_RNA) where: Base-Base interactions energy: -304.613 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.589 local terms energy: -176.019242 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -462.575253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.575253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.575253 (E_RNA) where: Base-Base interactions energy: -305.746 where: short stacking energy: -144.733 Base-Backbone interact. energy: 0.425 local terms energy: -157.253808 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -429.481339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.481339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.481339 (E_RNA) where: Base-Base interactions energy: -275.132 where: short stacking energy: -125.448 Base-Backbone interact. energy: -1.147 local terms energy: -153.202460 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -420.552162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.552162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.552162 (E_RNA) where: Base-Base interactions energy: -274.202 where: short stacking energy: -124.012 Base-Backbone interact. energy: -0.380 local terms energy: -145.969788 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -30.418 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -194.925113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.925113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.925113 (E_RNA) where: Base-Base interactions energy: -83.318 where: short stacking energy: -74.788 Base-Backbone interact. energy: -1.131 local terms energy: -110.476594 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -178.851639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.851639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.851639 (E_RNA) where: Base-Base interactions energy: -71.991 where: short stacking energy: -36.169 Base-Backbone interact. energy: -0.469 local terms energy: -106.391040 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: 6.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -157.028751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.028751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.028751 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.669 local terms energy: -110.233144 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -593.750109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.750109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750109 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.675 local terms energy: -191.815601 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -47.175 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -554.528294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528294 (E_RNA) where: Base-Base interactions energy: -356.425 where: short stacking energy: -162.726 Base-Backbone interact. energy: -2.277 local terms energy: -195.826551 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -546.994636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.994636 (E_RNA) where: Base-Base interactions energy: -384.075 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.982 local terms energy: -161.938336 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -456.748024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.748024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.748024 (E_RNA) where: Base-Base interactions energy: -296.698 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.467 local terms energy: -159.583071 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.685 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: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -435.059789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.059789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.059789 (E_RNA) where: Base-Base interactions energy: -270.607 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.826 local terms energy: -163.626858 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -32.817 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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -448.298524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.298524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.298524 (E_RNA) where: Base-Base interactions energy: -292.745 where: short stacking energy: -127.067 Base-Backbone interact. energy: 0.648 local terms energy: -156.201498 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -422.089893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.089893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.089893 (E_RNA) where: Base-Base interactions energy: -278.895 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.164 local terms energy: -143.030970 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -236.357920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.357920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.357920 (E_RNA) where: Base-Base interactions energy: -121.607 where: short stacking energy: -79.015 Base-Backbone interact. energy: -0.060 local terms energy: -114.691037 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -183.285049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.285049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.285049 (E_RNA) where: Base-Base interactions energy: -65.854 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.827 local terms energy: -116.604075 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -17.493 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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -179.845430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.845430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.845430 (E_RNA) where: Base-Base interactions energy: -63.034 where: short stacking energy: -51.324 Base-Backbone interact. energy: 0.801 local terms energy: -117.612893 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -598.894926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894926 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.386 local terms energy: -199.670665 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -549.121128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.121128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121128 (E_RNA) where: Base-Base interactions energy: -364.141 where: short stacking energy: -177.230 Base-Backbone interact. energy: -0.725 local terms energy: -184.254691 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -544.952737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.952737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952737 (E_RNA) where: Base-Base interactions energy: -360.565 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.485 local terms energy: -183.903030 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -469.778629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.778629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.778629 (E_RNA) where: Base-Base interactions energy: -299.845 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.659 local terms energy: -169.274255 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -468.745285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.745285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.745285 (E_RNA) where: Base-Base interactions energy: -304.884 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.069 local terms energy: -163.792641 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -432.361995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.361995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.361995 (E_RNA) where: Base-Base interactions energy: -272.248 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.591 local terms energy: -159.522558 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -419.514688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.514688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.514688 (E_RNA) where: Base-Base interactions energy: -282.235 where: short stacking energy: -123.917 Base-Backbone interact. energy: -0.313 local terms energy: -136.966739 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -32.173 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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -211.633037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.633037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.633037 (E_RNA) where: Base-Base interactions energy: -105.535 where: short stacking energy: -58.473 Base-Backbone interact. energy: -1.520 local terms energy: -104.578261 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -171.187360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.187360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.187360 (E_RNA) where: Base-Base interactions energy: -54.903 where: short stacking energy: -53.803 Base-Backbone interact. energy: 0.171 local terms energy: -116.455344 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -169.757965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.757965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.757965 (E_RNA) where: Base-Base interactions energy: -62.426 where: short stacking energy: -52.607 Base-Backbone interact. energy: 0.111 local terms energy: -107.442765 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: 2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -594.062366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.062366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.062366 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -180.944 Base-Backbone interact. energy: -0.216 local terms energy: -174.336450 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -545.287069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.287069 (E_RNA) where: Base-Base interactions energy: -359.456 where: short stacking energy: -173.275 Base-Backbone interact. energy: -1.041 local terms energy: -184.790215 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -53.600 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: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -565.262218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.262218 (E_RNA) where: Base-Base interactions energy: -383.517 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.210 local terms energy: -181.534835 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -490.939253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.939253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.939253 (E_RNA) where: Base-Base interactions energy: -337.125 where: short stacking energy: -144.934 Base-Backbone interact. energy: 2.645 local terms energy: -156.458452 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -35.681 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: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -455.187976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.187976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.187976 (E_RNA) where: Base-Base interactions energy: -292.236 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.333 local terms energy: -162.619188 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -451.938856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.938856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.938856 (E_RNA) where: Base-Base interactions energy: -295.321 where: short stacking energy: -135.922 Base-Backbone interact. energy: -0.085 local terms energy: -156.533440 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -33.813 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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -431.669048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.669048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.669048 (E_RNA) where: Base-Base interactions energy: -291.460 where: short stacking energy: -126.471 Base-Backbone interact. energy: -0.805 local terms energy: -139.404130 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -267.522513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.522513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.522513 (E_RNA) where: Base-Base interactions energy: -152.592 where: short stacking energy: -88.998 Base-Backbone interact. energy: -1.178 local terms energy: -113.751871 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -174.031067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.031067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.031067 (E_RNA) where: Base-Base interactions energy: -81.739 where: short stacking energy: -70.391 Base-Backbone interact. energy: -0.361 local terms energy: -91.931413 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -2.383 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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -154.850998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.850998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.850998 (E_RNA) where: Base-Base interactions energy: -55.402 where: short stacking energy: -50.475 Base-Backbone interact. energy: -1.257 local terms energy: -98.191244 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -599.623818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.623818 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -185.552 Base-Backbone interact. energy: -0.383 local terms energy: -188.261422 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -51.208 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -565.661928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.661928 (E_RNA) where: Base-Base interactions energy: -389.623 where: short stacking energy: -153.697 Base-Backbone interact. energy: 1.855 local terms energy: -177.894023 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -553.654575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.654575 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -163.400 Base-Backbone interact. energy: -2.208 local terms energy: -178.683155 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -44.177 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -501.000019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.000019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.000019 (E_RNA) where: Base-Base interactions energy: -332.081 where: short stacking energy: -154.770 Base-Backbone interact. energy: -1.581 local terms energy: -167.338419 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -39.778 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -433.260065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.260065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.260065 (E_RNA) where: Base-Base interactions energy: -289.235 where: short stacking energy: -129.378 Base-Backbone interact. energy: 0.477 local terms energy: -144.502529 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -470.310687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.310687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.310687 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -144.663 Base-Backbone interact. energy: -1.137 local terms energy: -164.420453 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -40.345 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -429.294905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.294905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.294905 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -135.764 Base-Backbone interact. energy: 0.193 local terms energy: -155.614311 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -267.607779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.607779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.607779 (E_RNA) where: Base-Base interactions energy: -150.781 where: short stacking energy: -91.361 Base-Backbone interact. energy: -1.730 local terms energy: -115.096930 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -167.678111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.678111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.678111 (E_RNA) where: Base-Base interactions energy: -77.592 where: short stacking energy: -70.537 Base-Backbone interact. energy: -0.732 local terms energy: -89.354389 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.905 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -164.522056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.522056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.522056 (E_RNA) where: Base-Base interactions energy: -58.923 where: short stacking energy: -57.979 Base-Backbone interact. energy: -1.204 local terms energy: -104.394434 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -4.977 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -616.788000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.788000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.788000 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -179.770 Base-Backbone interact. energy: -1.221 local terms energy: -192.376601 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -582.449319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.449319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449319 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.029 local terms energy: -167.986657 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -563.934049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.934049 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.778 local terms energy: -187.027066 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -39.987 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -526.367714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.367714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.367714 (E_RNA) where: Base-Base interactions energy: -343.646 where: short stacking energy: -174.368 Base-Backbone interact. energy: -1.409 local terms energy: -181.313427 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -50.993 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -482.069467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.069467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.069467 (E_RNA) where: Base-Base interactions energy: -315.031 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.561 local terms energy: -166.478357 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -437.080858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.080858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.080858 (E_RNA) where: Base-Base interactions energy: -270.992 where: short stacking energy: -114.167 Base-Backbone interact. energy: -0.975 local terms energy: -165.113628 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -407.195809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.195809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.195809 (E_RNA) where: Base-Base interactions energy: -263.232 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.925 local terms energy: -143.039052 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -279.728078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.728078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.728078 (E_RNA) where: Base-Base interactions energy: -149.362 where: short stacking energy: -84.512 Base-Backbone interact. energy: 0.145 local terms energy: -130.511396 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -26.237 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -208.297772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.297772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.297772 (E_RNA) where: Base-Base interactions energy: -100.101 where: short stacking energy: -61.264 Base-Backbone interact. energy: -1.518 local terms energy: -106.678708 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: 1.766 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -169.231851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.231851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.231851 (E_RNA) where: Base-Base interactions energy: -65.784 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.877 local terms energy: -102.570619 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: 5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -603.111262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.111262 (E_RNA) where: Base-Base interactions energy: -415.614 where: short stacking energy: -176.396 Base-Backbone interact. energy: -0.794 local terms energy: -186.702784 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -544.963637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963637 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -171.729 Base-Backbone interact. energy: -1.826 local terms energy: -184.394513 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -40.572 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -566.555660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555660 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -164.812 Base-Backbone interact. energy: 1.390 local terms energy: -164.659188 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -499.727412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.727412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.727412 (E_RNA) where: Base-Base interactions energy: -316.908 where: short stacking energy: -130.365 Base-Backbone interact. energy: -1.453 local terms energy: -181.366458 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -482.172224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.172224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.172224 (E_RNA) where: Base-Base interactions energy: -315.881 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.631 local terms energy: -165.659702 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.786 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: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -428.523895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.523895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.523895 (E_RNA) where: Base-Base interactions energy: -276.677 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.563 local terms energy: -151.284504 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -402.198156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.198156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.198156 (E_RNA) where: Base-Base interactions energy: -248.663 where: short stacking energy: -118.687 Base-Backbone interact. energy: 0.441 local terms energy: -153.975924 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -31.409 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -294.941787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.941787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.941787 (E_RNA) where: Base-Base interactions energy: -167.609 where: short stacking energy: -93.128 Base-Backbone interact. energy: 0.485 local terms energy: -127.817273 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -10.263 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -175.661496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.661496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.661496 (E_RNA) where: Base-Base interactions energy: -62.637 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.157 local terms energy: -112.867939 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: 4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -161.782244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.782244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.782244 (E_RNA) where: Base-Base interactions energy: -65.950 where: short stacking energy: -55.152 Base-Backbone interact. energy: -0.363 local terms energy: -95.469171 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: 8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -591.164529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.164529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164529 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -184.396 Base-Backbone interact. energy: -0.623 local terms energy: -183.051528 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -545.598724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.598724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.598724 (E_RNA) where: Base-Base interactions energy: -361.151 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.463 local terms energy: -183.985303 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -566.649432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649432 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.936 local terms energy: -172.204545 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -495.280447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.280447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.280447 (E_RNA) where: Base-Base interactions energy: -320.487 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.990 local terms energy: -173.803537 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -469.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.421995 (E_RNA) where: Base-Base interactions energy: -310.588 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.095 local terms energy: -158.739513 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -429.246744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.246744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.246744 (E_RNA) where: Base-Base interactions energy: -285.620 where: short stacking energy: -128.646 Base-Backbone interact. energy: -1.038 local terms energy: -142.589056 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -27.723 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -399.236803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.236803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.236803 (E_RNA) where: Base-Base interactions energy: -247.522 where: short stacking energy: -120.813 Base-Backbone interact. energy: 2.082 local terms energy: -153.796743 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -26.650 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -266.803360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.803360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.803360 (E_RNA) where: Base-Base interactions energy: -131.807 where: short stacking energy: -70.255 Base-Backbone interact. energy: -0.808 local terms energy: -134.188236 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.759 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -179.039360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.039360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.039360 (E_RNA) where: Base-Base interactions energy: -68.523 where: short stacking energy: -66.274 Base-Backbone interact. energy: 4.863 local terms energy: -115.379230 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -186.198350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.198350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.198350 (E_RNA) where: Base-Base interactions energy: -77.319 where: short stacking energy: -60.722 Base-Backbone interact. energy: -0.391 local terms energy: -108.489157 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -15.048 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -601.092929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.092929 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -181.774 Base-Backbone interact. energy: -0.218 local terms energy: -184.217969 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -568.394476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.394476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394476 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.233 local terms energy: -177.309194 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -46.486 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -544.226988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.226988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226988 (E_RNA) where: Base-Base interactions energy: -357.190 where: short stacking energy: -157.622 Base-Backbone interact. energy: -2.713 local terms energy: -184.324318 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -482.309520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.309520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.309520 (E_RNA) where: Base-Base interactions energy: -311.579 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.881 local terms energy: -169.849638 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -441.883768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.883768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.883768 (E_RNA) where: Base-Base interactions energy: -283.872 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.581 local terms energy: -157.430832 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -450.468100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.468100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.468100 (E_RNA) where: Base-Base interactions energy: -295.385 where: short stacking energy: -127.049 Base-Backbone interact. energy: -0.965 local terms energy: -154.117625 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -414.336565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.336565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.336565 (E_RNA) where: Base-Base interactions energy: -255.645 where: short stacking energy: -127.001 Base-Backbone interact. energy: -0.924 local terms energy: -157.767628 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -36.674 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -287.285531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.285531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.285531 (E_RNA) where: Base-Base interactions energy: -154.608 where: short stacking energy: -87.440 Base-Backbone interact. energy: -0.403 local terms energy: -132.274244 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -182.303980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.303980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.303980 (E_RNA) where: Base-Base interactions energy: -69.993 where: short stacking energy: -58.555 Base-Backbone interact. energy: 0.863 local terms energy: -113.173566 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -172.387455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.387455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.387455 (E_RNA) where: Base-Base interactions energy: -70.410 where: short stacking energy: -63.031 Base-Backbone interact. energy: -0.944 local terms energy: -101.034306 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -598.153740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.153740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.153740 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -181.855 Base-Backbone interact. energy: 1.306 local terms energy: -179.914696 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -570.537267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.537267 (E_RNA) where: Base-Base interactions energy: -387.695 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.327 local terms energy: -182.515733 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -522.723695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.723695 (E_RNA) where: Base-Base interactions energy: -350.891 where: short stacking energy: -161.475 Base-Backbone interact. energy: 0.873 local terms energy: -172.705968 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -480.705687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.705687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.705687 (E_RNA) where: Base-Base interactions energy: -317.714 where: short stacking energy: -133.904 Base-Backbone interact. energy: -1.404 local terms energy: -161.587712 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -456.957323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.957323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.957323 (E_RNA) where: Base-Base interactions energy: -292.698 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.187 local terms energy: -164.071892 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -451.706565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.706565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.706565 (E_RNA) where: Base-Base interactions energy: -295.952 where: short stacking energy: -134.860 Base-Backbone interact. energy: -2.222 local terms energy: -153.532817 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -421.094680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.094680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.094680 (E_RNA) where: Base-Base interactions energy: -271.554 where: short stacking energy: -122.592 Base-Backbone interact. energy: -1.612 local terms energy: -147.928672 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -24.840 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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -310.428439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.428439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.428439 (E_RNA) where: Base-Base interactions energy: -165.085 where: short stacking energy: -94.620 Base-Backbone interact. energy: -0.675 local terms energy: -144.668044 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -20.827 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -188.407691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.407691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.407691 (E_RNA) where: Base-Base interactions energy: -86.495 where: short stacking energy: -57.103 Base-Backbone interact. energy: -1.522 local terms energy: -100.390625 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -4.530 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: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -156.906241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.906241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.906241 (E_RNA) where: Base-Base interactions energy: -53.064 where: short stacking energy: -49.442 Base-Backbone interact. energy: -2.260 local terms energy: -101.582308 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: 5.872 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: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.515082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.515082 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -189.284 Base-Backbone interact. energy: -0.392 local terms energy: -198.961581 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -52.287 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: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -559.762575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.762575 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -146.683 Base-Backbone interact. energy: -1.854 local terms energy: -171.886979 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -22.344 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -521.601009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.601009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.601009 (E_RNA) where: Base-Base interactions energy: -342.541 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.527 local terms energy: -178.532485 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -494.633193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.633193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.633193 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -135.297 Base-Backbone interact. energy: -1.419 local terms energy: -167.098481 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -36.974 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -429.889864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.889864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.889864 (E_RNA) where: Base-Base interactions energy: -262.702 where: short stacking energy: -129.374 Base-Backbone interact. energy: -0.751 local terms energy: -166.436932 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -459.999499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.999499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999499 (E_RNA) where: Base-Base interactions energy: -299.379 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.355 local terms energy: -160.265306 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -35.056 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: 353 Temperature: 1.200000 Total energy: -438.991953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.991953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.991953 (E_RNA) where: Base-Base interactions energy: -287.209 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.553 local terms energy: -151.229709 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -272.418880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.418880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.418880 (E_RNA) where: Base-Base interactions energy: -143.983 where: short stacking energy: -82.290 Base-Backbone interact. energy: -1.080 local terms energy: -127.356078 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -171.241104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.241104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.241104 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -43.496 Base-Backbone interact. energy: -0.886 local terms energy: -107.419862 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.634 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -159.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.273915 (E_RNA) where: Base-Base interactions energy: -56.619 where: short stacking energy: -56.919 Base-Backbone interact. energy: 2.131 local terms energy: -104.786438 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: 4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -602.829777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829777 (E_RNA) where: Base-Base interactions energy: -406.032 where: short stacking energy: -175.505 Base-Backbone interact. energy: 0.008 local terms energy: -196.806435 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -579.229777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229777 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -164.822 Base-Backbone interact. energy: -1.766 local terms energy: -166.526858 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -486.517558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.517558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.517558 (E_RNA) where: Base-Base interactions energy: -318.802 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.182 local terms energy: -167.533453 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -35.466 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -527.222096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.222096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.222096 (E_RNA) where: Base-Base interactions energy: -345.082 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.130 local terms energy: -182.010406 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -27.688 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -459.087015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.087015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.087015 (E_RNA) where: Base-Base interactions energy: -303.316 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.202 local terms energy: -155.568471 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -37.631 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -424.100765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.100765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.100765 (E_RNA) where: Base-Base interactions energy: -278.814 where: short stacking energy: -132.331 Base-Backbone interact. energy: 1.225 local terms energy: -146.510858 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -441.471209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.471209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.471209 (E_RNA) where: Base-Base interactions energy: -282.756 where: short stacking energy: -132.820 Base-Backbone interact. energy: 0.100 local terms energy: -158.815344 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -247.113165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.113165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.113165 (E_RNA) where: Base-Base interactions energy: -122.793 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.382 local terms energy: -123.937485 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -230.540781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.540781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.540781 (E_RNA) where: Base-Base interactions energy: -114.022 where: short stacking energy: -71.444 Base-Backbone interact. energy: 0.068 local terms energy: -116.585961 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -173.360787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.360787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.360787 (E_RNA) where: Base-Base interactions energy: -60.262 where: short stacking energy: -49.164 Base-Backbone interact. energy: -0.722 local terms energy: -112.376614 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -11.562 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -598.793353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793353 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -181.993 Base-Backbone interact. energy: 0.558 local terms energy: -190.948645 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -584.144657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144657 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.626 local terms energy: -174.183289 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -47.110 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -523.499833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.499833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.499833 (E_RNA) where: Base-Base interactions energy: -353.922 where: short stacking energy: -151.429 Base-Backbone interact. energy: -1.345 local terms energy: -168.232826 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -23.474 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: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -518.382994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.382994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.382994 (E_RNA) where: Base-Base interactions energy: -345.264 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.362 local terms energy: -172.756735 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -459.780343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.780343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.780343 (E_RNA) where: Base-Base interactions energy: -294.054 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.266 local terms energy: -165.460635 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -36.960 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: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -443.469762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.469762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.469762 (E_RNA) where: Base-Base interactions energy: -296.018 where: short stacking energy: -137.554 Base-Backbone interact. energy: 0.078 local terms energy: -147.530379 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -405.403220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.403220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.403220 (E_RNA) where: Base-Base interactions energy: -273.945 where: short stacking energy: -116.447 Base-Backbone interact. energy: -1.220 local terms energy: -130.237621 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -252.799777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.799777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.799777 (E_RNA) where: Base-Base interactions energy: -151.710 where: short stacking energy: -75.224 Base-Backbone interact. energy: -0.467 local terms energy: -100.622026 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -244.402229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.402229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.402229 (E_RNA) where: Base-Base interactions energy: -132.549 where: short stacking energy: -67.473 Base-Backbone interact. energy: 1.922 local terms energy: -113.774759 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -151.964860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.964860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.964860 (E_RNA) where: Base-Base interactions energy: -60.164 where: short stacking energy: -49.694 Base-Backbone interact. energy: 0.767 local terms energy: -92.567416 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -596.766052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.766052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766052 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.393 local terms energy: -190.086926 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -597.282731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282731 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -177.582 Base-Backbone interact. energy: -1.070 local terms energy: -179.514076 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -43.657 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -537.573181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573181 (E_RNA) where: Base-Base interactions energy: -356.087 where: short stacking energy: -154.620 Base-Backbone interact. energy: 0.977 local terms energy: -182.463190 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -515.114433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.114433 (E_RNA) where: Base-Base interactions energy: -333.224 where: short stacking energy: -151.792 Base-Backbone interact. energy: 0.663 local terms energy: -182.554294 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -23.729 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: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -462.089037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.089037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089037 (E_RNA) where: Base-Base interactions energy: -308.973 where: short stacking energy: -135.349 Base-Backbone interact. energy: -1.388 local terms energy: -151.728312 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -34.217 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: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -459.409010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.409010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.409010 (E_RNA) where: Base-Base interactions energy: -294.412 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.942 local terms energy: -164.054896 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -438.399490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.399490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.399490 (E_RNA) where: Base-Base interactions energy: -289.508 where: short stacking energy: -148.977 Base-Backbone interact. energy: 0.196 local terms energy: -149.087978 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -215.350328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.350328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.350328 (E_RNA) where: Base-Base interactions energy: -95.642 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.991 local terms energy: -118.717730 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -268.615831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.615831 (E_RNA) where: Base-Base interactions energy: -161.323 where: short stacking energy: -65.449 Base-Backbone interact. energy: 0.557 local terms energy: -107.850009 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -164.572842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.572842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.572842 (E_RNA) where: Base-Base interactions energy: -55.997 where: short stacking energy: -36.227 Base-Backbone interact. energy: 1.953 local terms energy: -110.529358 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.374 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -589.855155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855155 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -181.369 Base-Backbone interact. energy: -0.846 local terms energy: -174.222000 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -42.208 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -590.907995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907995 (E_RNA) where: Base-Base interactions energy: -404.144 where: short stacking energy: -169.633 Base-Backbone interact. energy: -1.749 local terms energy: -185.015835 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -518.682372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.682372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.682372 (E_RNA) where: Base-Base interactions energy: -335.391 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.966 local terms energy: -182.324858 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -458.386375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.386375 (E_RNA) where: Base-Base interactions energy: -285.829 where: short stacking energy: -126.830 Base-Backbone interact. energy: -1.867 local terms energy: -170.690359 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -482.745080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.745080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.745080 (E_RNA) where: Base-Base interactions energy: -325.760 where: short stacking energy: -154.876 Base-Backbone interact. energy: -1.205 local terms energy: -155.780121 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -448.221915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.221915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.221915 (E_RNA) where: Base-Base interactions energy: -275.760 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.672 local terms energy: -171.790090 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -39.654 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -413.316386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.316386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.316386 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -106.676 Base-Backbone interact. energy: 0.548 local terms energy: -151.765413 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -321.897278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.897278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.897278 (E_RNA) where: Base-Base interactions energy: -204.632 where: short stacking energy: -98.923 Base-Backbone interact. energy: 1.987 local terms energy: -119.251469 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -203.097467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.097467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.097467 (E_RNA) where: Base-Base interactions energy: -89.537 where: short stacking energy: -65.524 Base-Backbone interact. energy: 1.030 local terms energy: -114.590658 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -168.403336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.403336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.403336 (E_RNA) where: Base-Base interactions energy: -50.992 where: short stacking energy: -47.651 Base-Backbone interact. energy: -0.320 local terms energy: -117.091426 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -599.353447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353447 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.621 local terms energy: -193.126344 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -574.899435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.899435 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -168.606 Base-Backbone interact. energy: -1.321 local terms energy: -173.468293 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -42.363 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -506.167949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.167949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.167949 (E_RNA) where: Base-Base interactions energy: -344.503 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.244 local terms energy: -161.421234 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -540.743956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.743956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.743956 (E_RNA) where: Base-Base interactions energy: -347.832 where: short stacking energy: -153.656 Base-Backbone interact. energy: -1.965 local terms energy: -190.946930 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -454.207606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.207606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.207606 (E_RNA) where: Base-Base interactions energy: -281.317 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.293 local terms energy: -172.597711 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -38.813 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: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -442.699266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.699266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.699266 (E_RNA) where: Base-Base interactions energy: -290.405 where: short stacking energy: -142.012 Base-Backbone interact. energy: 2.536 local terms energy: -154.831000 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -378.750734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.750734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.750734 (E_RNA) where: Base-Base interactions energy: -246.929 where: short stacking energy: -114.409 Base-Backbone interact. energy: -0.792 local terms energy: -131.029657 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -299.998159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.998159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.998159 (E_RNA) where: Base-Base interactions energy: -167.240 where: short stacking energy: -68.103 Base-Backbone interact. energy: 0.163 local terms energy: -132.921918 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -183.151696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.151696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.151696 (E_RNA) where: Base-Base interactions energy: -63.536 where: short stacking energy: -63.536 Base-Backbone interact. energy: -0.385 local terms energy: -119.230637 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -232.434907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.434907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.434907 (E_RNA) where: Base-Base interactions energy: -118.982 where: short stacking energy: -63.065 Base-Backbone interact. energy: 0.147 local terms energy: -113.599584 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -608.557662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.557662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.557662 (E_RNA) where: Base-Base interactions energy: -409.910 where: short stacking energy: -181.249 Base-Backbone interact. energy: -3.572 local terms energy: -195.076297 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -50.559 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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -570.353915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.353915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.353915 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.984 local terms energy: -182.569901 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -36.097 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: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -519.190667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.190667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.190667 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -167.082 Base-Backbone interact. energy: -1.199 local terms energy: -173.360543 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -516.333273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.333273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.333273 (E_RNA) where: Base-Base interactions energy: -340.345 where: short stacking energy: -140.787 Base-Backbone interact. energy: 1.799 local terms energy: -177.787533 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -456.877307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.877307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.877307 (E_RNA) where: Base-Base interactions energy: -292.144 where: short stacking energy: -159.096 Base-Backbone interact. energy: 0.085 local terms energy: -164.818132 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -449.662377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.662377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.662377 (E_RNA) where: Base-Base interactions energy: -294.578 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.137 local terms energy: -154.948043 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.552 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -409.658418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.658418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.658418 (E_RNA) where: Base-Base interactions energy: -264.300 where: short stacking energy: -126.123 Base-Backbone interact. energy: -1.680 local terms energy: -143.678535 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -26.404 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -264.379801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.379801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.379801 (E_RNA) where: Base-Base interactions energy: -147.489 where: short stacking energy: -87.819 Base-Backbone interact. energy: -0.543 local terms energy: -116.347550 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -172.099644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.099644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.099644 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -51.978 Base-Backbone interact. energy: 1.017 local terms energy: -114.722947 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -258.745634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.745634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.745634 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.449 local terms energy: -118.892279 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -14.663 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.060743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.060743 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -173.581 Base-Backbone interact. energy: -1.665 local terms energy: -172.616131 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -566.161012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161012 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -166.534 Base-Backbone interact. energy: -1.684 local terms energy: -177.745056 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -534.022776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.022776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.022776 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.262 local terms energy: -166.776600 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -491.463127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.463127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.463127 (E_RNA) where: Base-Base interactions energy: -314.373 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.331 local terms energy: -176.758647 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -454.205947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.205947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.205947 (E_RNA) where: Base-Base interactions energy: -297.963 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.493 local terms energy: -155.750025 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -31.254 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: 360 Temperature: 1.150000 Total energy: -442.640607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.640607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.640607 (E_RNA) where: Base-Base interactions energy: -284.457 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.847 local terms energy: -157.335883 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -403.469504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.469504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.469504 (E_RNA) where: Base-Base interactions energy: -265.143 where: short stacking energy: -121.775 Base-Backbone interact. energy: -2.135 local terms energy: -136.191601 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -274.360428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.360428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.360428 (E_RNA) where: Base-Base interactions energy: -161.828 where: short stacking energy: -82.017 Base-Backbone interact. energy: -0.021 local terms energy: -112.511789 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -14.719 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -262.473638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.473638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.473638 (E_RNA) where: Base-Base interactions energy: -141.637 where: short stacking energy: -76.831 Base-Backbone interact. energy: -1.661 local terms energy: -119.175617 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -169.978756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.978756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.978756 (E_RNA) where: Base-Base interactions energy: -76.066 where: short stacking energy: -55.591 Base-Backbone interact. energy: 1.013 local terms energy: -94.925973 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -605.579116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579116 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -167.739 Base-Backbone interact. energy: -3.305 local terms energy: -184.580522 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -578.263740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.263740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263740 (E_RNA) where: Base-Base interactions energy: -396.419 where: short stacking energy: -169.042 Base-Backbone interact. energy: 0.756 local terms energy: -182.600648 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -555.186049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.186049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186049 (E_RNA) where: Base-Base interactions energy: -378.511 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.668 local terms energy: -176.007210 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -535.423915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.423915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.423915 (E_RNA) where: Base-Base interactions energy: -359.010 where: short stacking energy: -173.190 Base-Backbone interact. energy: 0.207 local terms energy: -176.621456 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -493.232265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.232265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.232265 (E_RNA) where: Base-Base interactions energy: -328.728 where: short stacking energy: -159.951 Base-Backbone interact. energy: -2.448 local terms energy: -162.056545 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.882 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: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -468.800879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.800879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.800879 (E_RNA) where: Base-Base interactions energy: -299.183 where: short stacking energy: -149.855 Base-Backbone interact. energy: -1.281 local terms energy: -168.336313 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -421.342645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.342645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.342645 (E_RNA) where: Base-Base interactions energy: -278.146 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.803 local terms energy: -142.393203 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -248.418940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.418940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.418940 (E_RNA) where: Base-Base interactions energy: -141.021 where: short stacking energy: -80.694 Base-Backbone interact. energy: -1.401 local terms energy: -105.996598 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -252.591174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.591174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.591174 (E_RNA) where: Base-Base interactions energy: -134.463 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.711 local terms energy: -117.416999 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -161.038562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.038562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.038562 (E_RNA) where: Base-Base interactions energy: -64.807 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.547 local terms energy: -95.684580 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -602.184800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.184800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.184800 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -176.679 Base-Backbone interact. energy: -1.396 local terms energy: -175.722959 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -592.538898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538898 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.901 local terms energy: -182.641860 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -578.103221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103221 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -169.981 Base-Backbone interact. energy: -2.314 local terms energy: -192.733498 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -505.122505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.122505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.122505 (E_RNA) where: Base-Base interactions energy: -331.201 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.844 local terms energy: -173.077701 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -482.736904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.736904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.736904 (E_RNA) where: Base-Base interactions energy: -314.161 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.465 local terms energy: -168.111542 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -448.123065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.123065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.123065 (E_RNA) where: Base-Base interactions energy: -293.876 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.442 local terms energy: -153.804972 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -453.971333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.971333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971333 (E_RNA) where: Base-Base interactions energy: -293.948 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.764 local terms energy: -159.259417 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -37.266 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -263.874884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.874884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.874884 (E_RNA) where: Base-Base interactions energy: -135.195 where: short stacking energy: -70.855 Base-Backbone interact. energy: -0.508 local terms energy: -128.172069 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -279.979945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.979945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.979945 (E_RNA) where: Base-Base interactions energy: -157.942 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.175 local terms energy: -121.862739 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -181.029422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.029422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.029422 (E_RNA) where: Base-Base interactions energy: -78.459 where: short stacking energy: -42.054 Base-Backbone interact. energy: -0.145 local terms energy: -102.426060 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -21.778 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -607.316793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316793 (E_RNA) where: Base-Base interactions energy: -411.649 where: short stacking energy: -176.766 Base-Backbone interact. energy: -0.266 local terms energy: -195.401999 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -568.189304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.189304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.189304 (E_RNA) where: Base-Base interactions energy: -374.733 where: short stacking energy: -162.204 Base-Backbone interact. energy: -1.718 local terms energy: -191.738350 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -51.022 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -572.075896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.075896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.075896 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.276 local terms energy: -183.907649 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -504.740659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.740659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.740659 (E_RNA) where: Base-Base interactions energy: -329.015 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.023 local terms energy: -175.702802 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -486.250724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.250724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.250724 (E_RNA) where: Base-Base interactions energy: -312.478 where: short stacking energy: -149.290 Base-Backbone interact. energy: -3.023 local terms energy: -170.749835 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -428.879404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.879404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.879404 (E_RNA) where: Base-Base interactions energy: -286.175 where: short stacking energy: -120.197 Base-Backbone interact. energy: 0.676 local terms energy: -143.380688 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -431.172888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.172888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.172888 (E_RNA) where: Base-Base interactions energy: -289.547 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.368 local terms energy: -141.257207 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -35.939 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: 363 Temperature: 1.250000 Total energy: -275.454167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.454167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.454167 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -76.950 Base-Backbone interact. energy: -1.464 local terms energy: -111.856945 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -261.365960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.365960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.365960 (E_RNA) where: Base-Base interactions energy: -145.255 where: short stacking energy: -73.128 Base-Backbone interact. energy: -0.446 local terms energy: -115.664666 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -158.153909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.153909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.153909 (E_RNA) where: Base-Base interactions energy: -62.629 where: short stacking energy: -52.002 Base-Backbone interact. energy: -0.075 local terms energy: -95.450240 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: 11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -615.566940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.566940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.566940 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -171.108 Base-Backbone interact. energy: 0.022 local terms energy: -200.896155 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -44.393 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: 364 Temperature: 0.950000 Total energy: -567.907301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.907301 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -150.899 Base-Backbone interact. energy: 0.307 local terms energy: -176.369622 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -550.044834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044834 (E_RNA) where: Base-Base interactions energy: -375.371 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.490 local terms energy: -174.184144 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -473.356585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.356585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.356585 (E_RNA) where: Base-Base interactions energy: -303.247 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.591 local terms energy: -169.518592 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -478.732489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.732489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.732489 (E_RNA) where: Base-Base interactions energy: -314.110 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.416 local terms energy: -164.206796 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -416.414776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.414776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.414776 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -128.286 Base-Backbone interact. energy: -0.302 local terms energy: -141.604088 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -424.560400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.560400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.560400 (E_RNA) where: Base-Base interactions energy: -277.629 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.776 local terms energy: -146.155796 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -274.316704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.316704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.316704 (E_RNA) where: Base-Base interactions energy: -150.384 where: short stacking energy: -81.710 Base-Backbone interact. energy: 2.169 local terms energy: -126.101881 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -245.654990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.654990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.654990 (E_RNA) where: Base-Base interactions energy: -135.708 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.568 local terms energy: -109.379200 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -174.422584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.422584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.422584 (E_RNA) where: Base-Base interactions energy: -68.216 where: short stacking energy: -55.513 Base-Backbone interact. energy: 0.029 local terms energy: -106.235943 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.279020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.279020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.279020 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -180.676 Base-Backbone interact. energy: -0.064 local terms energy: -192.041051 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -50.478 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -553.112004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.112004 (E_RNA) where: Base-Base interactions energy: -369.721 where: short stacking energy: -145.804 Base-Backbone interact. energy: -1.577 local terms energy: -181.813991 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -555.229898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229898 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.334 local terms energy: -169.914096 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -504.147878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.147878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.147878 (E_RNA) where: Base-Base interactions energy: -328.992 where: short stacking energy: -156.887 Base-Backbone interact. energy: -1.886 local terms energy: -173.269322 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -43.520 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -469.927001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.927001 (E_RNA) where: Base-Base interactions energy: -315.578 where: short stacking energy: -142.108 Base-Backbone interact. energy: -1.026 local terms energy: -153.323362 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -23.725 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: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -422.246970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.246970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.246970 (E_RNA) where: Base-Base interactions energy: -267.733 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.132 local terms energy: -154.381642 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -416.876785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.876785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.876785 (E_RNA) where: Base-Base interactions energy: -283.650 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.739 local terms energy: -132.487396 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -305.700562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.700562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.700562 (E_RNA) where: Base-Base interactions energy: -168.171 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.291 local terms energy: -137.238705 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -273.941781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.941781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.941781 (E_RNA) where: Base-Base interactions energy: -166.951 where: short stacking energy: -72.005 Base-Backbone interact. energy: 4.098 local terms energy: -111.088762 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -170.890827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.890827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.890827 (E_RNA) where: Base-Base interactions energy: -79.920 where: short stacking energy: -44.233 Base-Backbone interact. energy: -0.051 local terms energy: -90.919120 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: 8.505 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -612.924309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.924309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.924309 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -180.770 Base-Backbone interact. energy: -0.909 local terms energy: -187.468673 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -554.970107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.970107 (E_RNA) where: Base-Base interactions energy: -363.492 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.987 local terms energy: -190.490576 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -45.794 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -557.725653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725653 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -173.533 Base-Backbone interact. energy: -1.067 local terms energy: -178.400065 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -524.574881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.574881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574881 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.563 local terms energy: -175.406164 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -45.342 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -472.955282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.955282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.955282 (E_RNA) where: Base-Base interactions energy: -308.624 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.807 local terms energy: -163.524611 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -48.600 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -436.547204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.547204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.547204 (E_RNA) where: Base-Base interactions energy: -277.587 where: short stacking energy: -124.160 Base-Backbone interact. energy: -0.142 local terms energy: -158.817976 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -402.290623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.290623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.290623 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -113.676 Base-Backbone interact. energy: -0.874 local terms energy: -136.090763 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -20.268 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -305.456839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.456839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.456839 (E_RNA) where: Base-Base interactions energy: -162.047 where: short stacking energy: -87.840 Base-Backbone interact. energy: -1.379 local terms energy: -142.030645 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -246.495415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.495415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.495415 (E_RNA) where: Base-Base interactions energy: -117.781 where: short stacking energy: -65.570 Base-Backbone interact. energy: -0.024 local terms energy: -128.689867 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -172.710188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.710188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.710188 (E_RNA) where: Base-Base interactions energy: -58.015 where: short stacking energy: -51.675 Base-Backbone interact. energy: 0.688 local terms energy: -115.383579 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -599.583482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.583482 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -187.547 Base-Backbone interact. energy: -0.245 local terms energy: -183.957064 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -51.736 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -571.236522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236522 (E_RNA) where: Base-Base interactions energy: -386.098 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.551 local terms energy: -184.587559 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.546 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: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -559.700095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700095 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -171.805 Base-Backbone interact. energy: 1.179 local terms energy: -176.041140 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -526.173578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.173578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.173578 (E_RNA) where: Base-Base interactions energy: -346.364 where: short stacking energy: -161.554 Base-Backbone interact. energy: -1.038 local terms energy: -178.771622 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -45.461 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: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -500.993240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.993240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993240 (E_RNA) where: Base-Base interactions energy: -336.871 where: short stacking energy: -153.683 Base-Backbone interact. energy: 4.030 local terms energy: -168.152043 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -449.826499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.826499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.826499 (E_RNA) where: Base-Base interactions energy: -293.077 where: short stacking energy: -128.547 Base-Backbone interact. energy: -0.761 local terms energy: -155.988053 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -415.622196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.622196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.622196 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -112.031 Base-Backbone interact. energy: 0.137 local terms energy: -152.812772 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -280.134953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.134953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.134953 (E_RNA) where: Base-Base interactions energy: -154.860 where: short stacking energy: -78.256 Base-Backbone interact. energy: -1.086 local terms energy: -124.188997 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -271.820696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.820696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.820696 (E_RNA) where: Base-Base interactions energy: -154.115 where: short stacking energy: -75.271 Base-Backbone interact. energy: -0.004 local terms energy: -117.701733 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -175.806207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.806207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.806207 (E_RNA) where: Base-Base interactions energy: -67.731 where: short stacking energy: -30.919 Base-Backbone interact. energy: -0.797 local terms energy: -107.277856 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: 4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -613.977416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.977416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.977416 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -178.342 Base-Backbone interact. energy: -2.225 local terms energy: -190.606625 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -558.409571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.409571 (E_RNA) where: Base-Base interactions energy: -365.907 where: short stacking energy: -155.367 Base-Backbone interact. energy: -1.267 local terms energy: -191.235856 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -573.788833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788833 (E_RNA) where: Base-Base interactions energy: -377.453 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.221 local terms energy: -196.115292 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -531.562862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.562862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.562862 (E_RNA) where: Base-Base interactions energy: -352.017 where: short stacking energy: -161.439 Base-Backbone interact. energy: -1.354 local terms energy: -178.191775 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -45.805 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: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -503.192478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.192478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.192478 (E_RNA) where: Base-Base interactions energy: -320.267 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.470 local terms energy: -182.455767 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -43.857 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -457.511629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.511629 (E_RNA) where: Base-Base interactions energy: -305.988 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.219 local terms energy: -151.304433 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -424.556305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.556305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.556305 (E_RNA) where: Base-Base interactions energy: -275.642 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.039 local terms energy: -148.874969 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -276.316304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.316304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.316304 (E_RNA) where: Base-Base interactions energy: -146.628 where: short stacking energy: -75.914 Base-Backbone interact. energy: -0.478 local terms energy: -129.210346 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -230.663570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.663570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.663570 (E_RNA) where: Base-Base interactions energy: -123.745 where: short stacking energy: -74.937 Base-Backbone interact. energy: -2.133 local terms energy: -104.786338 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: 0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -155.380551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.380551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.380551 (E_RNA) where: Base-Base interactions energy: -50.815 where: short stacking energy: -46.567 Base-Backbone interact. energy: 2.091 local terms energy: -106.655723 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -614.092939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.092939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092939 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -179.007 Base-Backbone interact. energy: -2.426 local terms energy: -187.516873 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -44.990 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -565.996295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.996295 (E_RNA) where: Base-Base interactions energy: -381.679 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.232 local terms energy: -184.085340 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -45.242 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -540.285192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285192 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -152.965 Base-Backbone interact. energy: -1.511 local terms energy: -173.799731 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -495.011796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.011796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011796 (E_RNA) where: Base-Base interactions energy: -321.238 where: short stacking energy: -155.999 Base-Backbone interact. energy: 0.321 local terms energy: -174.095029 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -495.191370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.191370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.191370 (E_RNA) where: Base-Base interactions energy: -341.075 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.860 local terms energy: -153.256459 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -41.902 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -462.409339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.409339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.409339 (E_RNA) where: Base-Base interactions energy: -302.958 where: short stacking energy: -136.194 Base-Backbone interact. energy: -1.401 local terms energy: -158.050902 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -409.989807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.989807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.989807 (E_RNA) where: Base-Base interactions energy: -274.838 where: short stacking energy: -108.153 Base-Backbone interact. energy: -0.355 local terms energy: -134.797021 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -297.775870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.775870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.775870 (E_RNA) where: Base-Base interactions energy: -156.008 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.167 local terms energy: -141.600563 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -226.269925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.269925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.269925 (E_RNA) where: Base-Base interactions energy: -109.578 where: short stacking energy: -71.907 Base-Backbone interact. energy: -0.466 local terms energy: -116.225592 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -160.380971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.380971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.380971 (E_RNA) where: Base-Base interactions energy: -45.698 where: short stacking energy: -43.037 Base-Backbone interact. energy: -0.366 local terms energy: -114.316681 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -600.440494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440494 (E_RNA) where: Base-Base interactions energy: -416.559 where: short stacking energy: -177.879 Base-Backbone interact. energy: 1.906 local terms energy: -185.787606 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -46.480 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -574.595357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595357 (E_RNA) where: Base-Base interactions energy: -401.816 where: short stacking energy: -175.265 Base-Backbone interact. energy: -1.229 local terms energy: -171.550616 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -538.373799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.373799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373799 (E_RNA) where: Base-Base interactions energy: -357.318 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.543 local terms energy: -180.513069 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.467 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: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -489.057349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.057349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057349 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -144.014 Base-Backbone interact. energy: 0.106 local terms energy: -164.992592 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -466.178305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.178305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.178305 (E_RNA) where: Base-Base interactions energy: -306.555 where: short stacking energy: -128.237 Base-Backbone interact. energy: -0.308 local terms energy: -159.315428 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -454.164705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.164705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.164705 (E_RNA) where: Base-Base interactions energy: -306.007 where: short stacking energy: -137.296 Base-Backbone interact. energy: -1.579 local terms energy: -146.578341 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -402.667708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.667708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.667708 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -115.291 Base-Backbone interact. energy: -1.070 local terms energy: -146.722076 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -258.851863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.851863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.851863 (E_RNA) where: Base-Base interactions energy: -147.305 where: short stacking energy: -87.135 Base-Backbone interact. energy: 0.021 local terms energy: -111.567756 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -184.076951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.076951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.076951 (E_RNA) where: Base-Base interactions energy: -74.458 where: short stacking energy: -64.720 Base-Backbone interact. energy: -1.227 local terms energy: -108.392534 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -188.776603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.776603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.776603 (E_RNA) where: Base-Base interactions energy: -91.881 where: short stacking energy: -50.305 Base-Backbone interact. energy: -0.274 local terms energy: -96.621780 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: 2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -593.951007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.951007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951007 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.316 local terms energy: -181.284843 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -549.089207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.089207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089207 (E_RNA) where: Base-Base interactions energy: -373.430 where: short stacking energy: -156.404 Base-Backbone interact. energy: -2.999 local terms energy: -172.660613 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -561.543733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.543733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543733 (E_RNA) where: Base-Base interactions energy: -370.656 where: short stacking energy: -182.287 Base-Backbone interact. energy: -0.917 local terms energy: -189.971048 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -486.901741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.901741 (E_RNA) where: Base-Base interactions energy: -327.520 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.055 local terms energy: -159.326898 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -485.568013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.568013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.568013 (E_RNA) where: Base-Base interactions energy: -306.354 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.324 local terms energy: -178.890368 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -43.662 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -427.601465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.601465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.601465 (E_RNA) where: Base-Base interactions energy: -268.999 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.363 local terms energy: -158.240125 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -454.259975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.259975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.259975 (E_RNA) where: Base-Base interactions energy: -301.232 where: short stacking energy: -142.116 Base-Backbone interact. energy: 0.925 local terms energy: -153.953266 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -38.967 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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -242.662371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.662371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.662371 (E_RNA) where: Base-Base interactions energy: -119.745 where: short stacking energy: -75.019 Base-Backbone interact. energy: 1.302 local terms energy: -124.218607 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -21.783 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -211.976339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.976339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.976339 (E_RNA) where: Base-Base interactions energy: -92.431 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.956 local terms energy: -118.589137 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -170.907060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.907060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.907060 (E_RNA) where: Base-Base interactions energy: -64.000 where: short stacking energy: -59.537 Base-Backbone interact. energy: -0.079 local terms energy: -106.828136 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -589.391049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.391049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391049 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -165.405 Base-Backbone interact. energy: -1.884 local terms energy: -171.515046 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -550.132754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132754 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -166.068 Base-Backbone interact. energy: -2.107 local terms energy: -179.378318 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -566.298800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.298800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.298800 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -187.173 Base-Backbone interact. energy: -0.163 local terms energy: -170.858701 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -510.362616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.362616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.362616 (E_RNA) where: Base-Base interactions energy: -339.423 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.541 local terms energy: -170.399268 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -46.997 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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -463.553672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.553672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.553672 (E_RNA) where: Base-Base interactions energy: -299.940 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.761 local terms energy: -162.852688 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -420.112861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.112861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.112861 (E_RNA) where: Base-Base interactions energy: -268.493 where: short stacking energy: -127.370 Base-Backbone interact. energy: -0.224 local terms energy: -151.395829 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -460.884318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.884318 (E_RNA) where: Base-Base interactions energy: -299.784 where: short stacking energy: -150.097 Base-Backbone interact. energy: -1.569 local terms energy: -159.531883 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -39.922 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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -250.618256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.618256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.618256 (E_RNA) where: Base-Base interactions energy: -130.382 where: short stacking energy: -72.657 Base-Backbone interact. energy: 0.861 local terms energy: -121.097574 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -159.759791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.759791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.759791 (E_RNA) where: Base-Base interactions energy: -59.683 where: short stacking energy: -42.258 Base-Backbone interact. energy: -1.002 local terms energy: -99.075376 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: 2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -155.759318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.759318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.759318 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -52.622 Base-Backbone interact. energy: 1.065 local terms energy: -96.477249 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -606.359677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.359677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359677 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -175.705 Base-Backbone interact. energy: -2.499 local terms energy: -180.536810 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -566.079913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.079913 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.461 local terms energy: -191.293632 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -48.800 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: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -543.360325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.360325 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -156.809 Base-Backbone interact. energy: -1.755 local terms energy: -175.749110 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -469.036098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.036098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.036098 (E_RNA) where: Base-Base interactions energy: -306.178 where: short stacking energy: -144.975 Base-Backbone interact. energy: -1.760 local terms energy: -161.097945 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -493.947205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.947205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.947205 (E_RNA) where: Base-Base interactions energy: -320.592 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.236 local terms energy: -173.119470 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -422.198478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.198478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.198478 (E_RNA) where: Base-Base interactions energy: -261.118 where: short stacking energy: -119.349 Base-Backbone interact. energy: -0.236 local terms energy: -160.844179 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -433.623350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.623350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.623350 (E_RNA) where: Base-Base interactions energy: -280.463 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.945 local terms energy: -152.214587 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -250.830748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.830748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.830748 (E_RNA) where: Base-Base interactions energy: -130.626 where: short stacking energy: -71.915 Base-Backbone interact. energy: -0.401 local terms energy: -119.804362 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -176.962065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.962065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.962065 (E_RNA) where: Base-Base interactions energy: -62.982 where: short stacking energy: -61.169 Base-Backbone interact. energy: 0.076 local terms energy: -114.056250 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -166.285042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.285042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.285042 (E_RNA) where: Base-Base interactions energy: -57.338 where: short stacking energy: -51.265 Base-Backbone interact. energy: 0.047 local terms energy: -108.994516 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -602.341103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.341103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.341103 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -176.121 Base-Backbone interact. energy: -1.646 local terms energy: -180.114015 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -585.337953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.337953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337953 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -179.555 Base-Backbone interact. energy: -1.181 local terms energy: -195.429340 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -49.985 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -554.755265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.755265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.755265 (E_RNA) where: Base-Base interactions energy: -379.239 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.779 local terms energy: -174.737571 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -495.274729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.274729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.274729 (E_RNA) where: Base-Base interactions energy: -318.353 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.394 local terms energy: -176.528119 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -479.093545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.093545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.093545 (E_RNA) where: Base-Base interactions energy: -312.153 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.647 local terms energy: -166.294282 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -421.053470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.053470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.053470 (E_RNA) where: Base-Base interactions energy: -276.339 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.492 local terms energy: -144.222107 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -440.063701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.063701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.063701 (E_RNA) where: Base-Base interactions energy: -274.166 where: short stacking energy: -136.061 Base-Backbone interact. energy: -1.822 local terms energy: -164.075807 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -39.239 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -277.486087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.486087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.486087 (E_RNA) where: Base-Base interactions energy: -159.574 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.309 local terms energy: -117.603984 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -190.044996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.044996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.044996 (E_RNA) where: Base-Base interactions energy: -75.336 where: short stacking energy: -64.723 Base-Backbone interact. energy: -1.242 local terms energy: -113.466944 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -17.958 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -163.559792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.559792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.559792 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -52.979 Base-Backbone interact. energy: -0.882 local terms energy: -105.036379 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -598.720676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.720676 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.617 local terms energy: -188.166670 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -572.533483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533483 (E_RNA) where: Base-Base interactions energy: -380.309 where: short stacking energy: -176.571 Base-Backbone interact. energy: -0.297 local terms energy: -191.927666 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -552.683786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.683786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.683786 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.714 local terms energy: -187.402224 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -507.561857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.561857 (E_RNA) where: Base-Base interactions energy: -328.763 where: short stacking energy: -159.180 Base-Backbone interact. energy: -1.542 local terms energy: -177.257568 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -46.600 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -495.345045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345045 (E_RNA) where: Base-Base interactions energy: -325.922 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.844 local terms energy: -168.579311 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -471.128814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.128814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.128814 (E_RNA) where: Base-Base interactions energy: -300.889 where: short stacking energy: -147.548 Base-Backbone interact. energy: -1.358 local terms energy: -168.881099 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -46.115 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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -429.809018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.809018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.809018 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -132.023 Base-Backbone interact. energy: 0.205 local terms energy: -153.308712 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -258.098476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.098476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.098476 (E_RNA) where: Base-Base interactions energy: -130.199 where: short stacking energy: -87.257 Base-Backbone interact. energy: -3.053 local terms energy: -124.847014 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -10.639 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -176.850219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.850219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.850219 (E_RNA) where: Base-Base interactions energy: -67.330 where: short stacking energy: -61.097 Base-Backbone interact. energy: 0.249 local terms energy: -109.769169 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -182.108788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.108788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.108788 (E_RNA) where: Base-Base interactions energy: -67.545 where: short stacking energy: -60.860 Base-Backbone interact. energy: -0.652 local terms energy: -113.911936 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -604.541125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.541125 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -176.039 Base-Backbone interact. energy: -0.579 local terms energy: -199.530946 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -575.239496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239496 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.569 local terms energy: -190.733086 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -55.747 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -555.414336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.414336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414336 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -174.757 Base-Backbone interact. energy: -1.377 local terms energy: -168.601841 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -483.051850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.051850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.051850 (E_RNA) where: Base-Base interactions energy: -306.669 where: short stacking energy: -151.699 Base-Backbone interact. energy: -1.783 local terms energy: -174.599859 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -42.646 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: 376 Temperature: 1.100000 Total energy: -446.250553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.250553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.250553 (E_RNA) where: Base-Base interactions energy: -296.319 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.398 local terms energy: -149.533677 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -451.097416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.097416 (E_RNA) where: Base-Base interactions energy: -295.614 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.452 local terms energy: -155.031128 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -37.147 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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -421.518464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.518464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.518464 (E_RNA) where: Base-Base interactions energy: -274.220 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.200 local terms energy: -147.098869 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -20.727 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -256.553153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.553153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.553153 (E_RNA) where: Base-Base interactions energy: -127.511 where: short stacking energy: -78.172 Base-Backbone interact. energy: 2.380 local terms energy: -131.421782 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -187.899834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.899834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.899834 (E_RNA) where: Base-Base interactions energy: -77.388 where: short stacking energy: -51.775 Base-Backbone interact. energy: -1.970 local terms energy: -108.542756 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -13.229 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: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -176.993748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.993748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.993748 (E_RNA) where: Base-Base interactions energy: -70.673 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.105 local terms energy: -106.215139 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -605.776737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.776737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776737 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -176.753 Base-Backbone interact. energy: 1.071 local terms energy: -189.410320 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -583.116901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116901 (E_RNA) where: Base-Base interactions energy: -391.028 where: short stacking energy: -175.313 Base-Backbone interact. energy: -1.182 local terms energy: -190.906547 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -551.961032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961032 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -166.686 Base-Backbone interact. energy: -1.642 local terms energy: -169.883859 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -478.542036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.542036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.542036 (E_RNA) where: Base-Base interactions energy: -302.877 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.538 local terms energy: -175.126888 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -495.427815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.427815 (E_RNA) where: Base-Base interactions energy: -316.769 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.884 local terms energy: -177.774756 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -449.010483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.010483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.010483 (E_RNA) where: Base-Base interactions energy: -292.229 where: short stacking energy: -117.879 Base-Backbone interact. energy: -1.138 local terms energy: -155.643503 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -447.141308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.141308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.141308 (E_RNA) where: Base-Base interactions energy: -282.786 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.986 local terms energy: -163.368906 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -256.130951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.130951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.130951 (E_RNA) where: Base-Base interactions energy: -148.936 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.407 local terms energy: -106.788466 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -172.318382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.318382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.318382 (E_RNA) where: Base-Base interactions energy: -69.509 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.215 local terms energy: -102.594272 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.131 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -164.257217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.257217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.257217 (E_RNA) where: Base-Base interactions energy: -55.967 where: short stacking energy: -53.709 Base-Backbone interact. energy: 1.578 local terms energy: -109.867577 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -601.404783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.404783 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.875 local terms energy: -180.552419 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -586.968520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.968520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968520 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -191.004 Base-Backbone interact. energy: -0.308 local terms energy: -193.112771 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -54.984 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: 378 Temperature: 1.000000 Total energy: -539.898869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.898869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.898869 (E_RNA) where: Base-Base interactions energy: -357.098 where: short stacking energy: -166.220 Base-Backbone interact. energy: -1.812 local terms energy: -180.988741 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -491.383127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.383127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.383127 (E_RNA) where: Base-Base interactions energy: -324.609 where: short stacking energy: -147.498 Base-Backbone interact. energy: 0.936 local terms energy: -167.709219 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -433.860094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.860094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.860094 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -132.475 Base-Backbone interact. energy: 2.737 local terms energy: -173.229364 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -455.960875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.960875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.960875 (E_RNA) where: Base-Base interactions energy: -300.815 where: short stacking energy: -149.865 Base-Backbone interact. energy: -1.037 local terms energy: -154.109600 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -440.272937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.272937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.272937 (E_RNA) where: Base-Base interactions energy: -279.947 where: short stacking energy: -123.064 Base-Backbone interact. energy: 2.734 local terms energy: -163.060236 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -278.420572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.420572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.420572 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -77.496 Base-Backbone interact. energy: -2.007 local terms energy: -121.548249 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -162.686601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.686601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.686601 (E_RNA) where: Base-Base interactions energy: -64.823 where: short stacking energy: -49.445 Base-Backbone interact. energy: 1.922 local terms energy: -99.785981 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -13.363 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -160.257391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.257391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.257391 (E_RNA) where: Base-Base interactions energy: -66.245 where: short stacking energy: -55.627 Base-Backbone interact. energy: -1.787 local terms energy: -92.224908 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: 5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -601.581144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581144 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -174.718 Base-Backbone interact. energy: -1.925 local terms energy: -186.481232 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -574.879937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.879937 (E_RNA) where: Base-Base interactions energy: -381.602 where: short stacking energy: -188.231 Base-Backbone interact. energy: -0.017 local terms energy: -193.260992 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -538.019783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.019783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019783 (E_RNA) where: Base-Base interactions energy: -362.694 where: short stacking energy: -167.731 Base-Backbone interact. energy: -1.466 local terms energy: -173.860257 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -519.747996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.747996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747996 (E_RNA) where: Base-Base interactions energy: -343.116 where: short stacking energy: -159.890 Base-Backbone interact. energy: 2.044 local terms energy: -178.675438 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -453.633815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.633815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.633815 (E_RNA) where: Base-Base interactions energy: -281.752 where: short stacking energy: -121.626 Base-Backbone interact. energy: -1.820 local terms energy: -170.062181 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -464.835761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.835761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.835761 (E_RNA) where: Base-Base interactions energy: -295.484 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.166 local terms energy: -169.185697 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -447.007745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.007745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.007745 (E_RNA) where: Base-Base interactions energy: -280.236 where: short stacking energy: -129.028 Base-Backbone interact. energy: -1.044 local terms energy: -165.727143 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -247.371481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.371481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.371481 (E_RNA) where: Base-Base interactions energy: -136.119 where: short stacking energy: -78.749 Base-Backbone interact. energy: -0.996 local terms energy: -110.256462 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -182.826991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.826991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.826991 (E_RNA) where: Base-Base interactions energy: -61.705 where: short stacking energy: -56.499 Base-Backbone interact. energy: -0.164 local terms energy: -120.957478 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -165.577096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.577096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.577096 (E_RNA) where: Base-Base interactions energy: -76.939 where: short stacking energy: -43.496 Base-Backbone interact. energy: -0.633 local terms energy: -88.004793 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: 6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -594.426258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426258 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -182.464 Base-Backbone interact. energy: -1.629 local terms energy: -175.606191 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -586.766874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766874 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -175.800 Base-Backbone interact. energy: -0.188 local terms energy: -198.751717 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -543.454523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.454523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454523 (E_RNA) where: Base-Base interactions energy: -360.616 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.768 local terms energy: -182.070830 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -501.992727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.992727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.992727 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.374 local terms energy: -154.306799 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -482.164459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.164459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.164459 (E_RNA) where: Base-Base interactions energy: -325.687 where: short stacking energy: -148.974 Base-Backbone interact. energy: 3.514 local terms energy: -159.991715 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -412.618893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.618893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.618893 (E_RNA) where: Base-Base interactions energy: -274.563 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.118 local terms energy: -137.937150 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -462.062387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.062387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.062387 (E_RNA) where: Base-Base interactions energy: -288.695 where: short stacking energy: -130.613 Base-Backbone interact. energy: -1.564 local terms energy: -171.803182 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -31.460 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -265.903271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.903271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.903271 (E_RNA) where: Base-Base interactions energy: -146.824 where: short stacking energy: -63.342 Base-Backbone interact. energy: -0.448 local terms energy: -118.631774 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -6.982 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: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -181.174074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.174074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.174074 (E_RNA) where: Base-Base interactions energy: -89.010 where: short stacking energy: -66.922 Base-Backbone interact. energy: -0.337 local terms energy: -91.827114 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -26.002 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -174.752042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.752042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.752042 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.219 local terms energy: -109.097090 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.475 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -595.514731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514731 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.107 local terms energy: -183.565481 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -45.654 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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -582.559012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.559012 (E_RNA) where: Base-Base interactions energy: -391.700 where: short stacking energy: -183.282 Base-Backbone interact. energy: -0.093 local terms energy: -190.766796 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -529.346524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.346524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.346524 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -153.309 Base-Backbone interact. energy: 0.678 local terms energy: -170.933533 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -44.408 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -538.676799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.676799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.676799 (E_RNA) where: Base-Base interactions energy: -364.534 where: short stacking energy: -164.865 Base-Backbone interact. energy: -1.139 local terms energy: -173.003946 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -480.258847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.258847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.258847 (E_RNA) where: Base-Base interactions energy: -314.812 where: short stacking energy: -154.648 Base-Backbone interact. energy: 0.625 local terms energy: -166.072632 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -438.865983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.865983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865983 (E_RNA) where: Base-Base interactions energy: -281.631 where: short stacking energy: -111.967 Base-Backbone interact. energy: -1.186 local terms energy: -156.049494 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -435.199514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.199514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.199514 (E_RNA) where: Base-Base interactions energy: -274.483 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.871 local terms energy: -159.845803 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -32.476 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: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -255.793618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.793618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.793618 (E_RNA) where: Base-Base interactions energy: -142.188 where: short stacking energy: -70.724 Base-Backbone interact. energy: 0.497 local terms energy: -114.102724 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -184.659549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.659549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.659549 (E_RNA) where: Base-Base interactions energy: -73.959 where: short stacking energy: -72.252 Base-Backbone interact. energy: -0.506 local terms energy: -110.195350 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -2.638 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -159.133821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.133821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.133821 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -42.377 Base-Backbone interact. energy: -0.657 local terms energy: -100.082952 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: 3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.361690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.361690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361690 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.092 local terms energy: -191.775228 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -46.033 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: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -589.549705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.549705 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -198.313 Base-Backbone interact. energy: 0.222 local terms energy: -187.231318 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -553.134616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.134616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.134616 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.813 local terms energy: -163.098380 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -512.023723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.023723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.023723 (E_RNA) where: Base-Base interactions energy: -341.791 where: short stacking energy: -155.781 Base-Backbone interact. energy: -1.666 local terms energy: -168.566900 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -469.059914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.059914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.059914 (E_RNA) where: Base-Base interactions energy: -309.190 where: short stacking energy: -156.293 Base-Backbone interact. energy: 2.776 local terms energy: -162.646435 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -44.537 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: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -435.448263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.448263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.448263 (E_RNA) where: Base-Base interactions energy: -285.341 where: short stacking energy: -121.085 Base-Backbone interact. energy: 2.681 local terms energy: -152.788544 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -425.239003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.239003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.239003 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -123.222 Base-Backbone interact. energy: -0.441 local terms energy: -153.429719 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -255.154842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.154842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.154842 (E_RNA) where: Base-Base interactions energy: -126.026 where: short stacking energy: -72.434 Base-Backbone interact. energy: -0.407 local terms energy: -128.721539 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -6.980 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -171.355065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.355065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.355065 (E_RNA) where: Base-Base interactions energy: -66.437 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.977 local terms energy: -103.940923 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -23.886 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -174.918357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.918357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.918357 (E_RNA) where: Base-Base interactions energy: -71.165 where: short stacking energy: -68.830 Base-Backbone interact. energy: -0.232 local terms energy: -103.521045 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -606.050324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.050324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050324 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -171.531 Base-Backbone interact. energy: -1.072 local terms energy: -185.257365 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -593.012441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.012441 (E_RNA) where: Base-Base interactions energy: -402.119 where: short stacking energy: -194.405 Base-Backbone interact. energy: -0.239 local terms energy: -190.654436 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -59.463 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -550.645682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.645682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.645682 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -160.372 Base-Backbone interact. energy: -1.736 local terms energy: -172.571557 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -43.943 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: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -514.054870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.054870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.054870 (E_RNA) where: Base-Base interactions energy: -359.394 where: short stacking energy: -157.772 Base-Backbone interact. energy: -1.611 local terms energy: -153.049909 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -454.391734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.391734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.391734 (E_RNA) where: Base-Base interactions energy: -296.477 where: short stacking energy: -136.495 Base-Backbone interact. energy: 1.143 local terms energy: -159.057714 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -457.422161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.422161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.422161 (E_RNA) where: Base-Base interactions energy: -300.549 where: short stacking energy: -140.937 Base-Backbone interact. energy: 0.502 local terms energy: -157.374814 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -407.054285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.054285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.054285 (E_RNA) where: Base-Base interactions energy: -270.563 where: short stacking energy: -110.984 Base-Backbone interact. energy: 0.276 local terms energy: -136.767991 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -224.464540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.464540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.464540 (E_RNA) where: Base-Base interactions energy: -119.666 where: short stacking energy: -58.275 Base-Backbone interact. energy: -2.113 local terms energy: -102.685960 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -173.715774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.715774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.715774 (E_RNA) where: Base-Base interactions energy: -64.186 where: short stacking energy: -56.020 Base-Backbone interact. energy: -0.465 local terms energy: -109.064804 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: 0.938 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -162.096143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.096143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.096143 (E_RNA) where: Base-Base interactions energy: -50.093 where: short stacking energy: -48.024 Base-Backbone interact. energy: -2.131 local terms energy: -109.872651 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -584.889565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889565 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -186.732 Base-Backbone interact. energy: -1.261 local terms energy: -193.520236 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -593.441293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.441293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441293 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -160.935 Base-Backbone interact. energy: -1.011 local terms energy: -183.333593 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -573.086289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.086289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086289 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.840 local terms energy: -193.144151 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -50.974 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: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -504.161239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.161239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.161239 (E_RNA) where: Base-Base interactions energy: -333.855 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.547 local terms energy: -169.759782 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -44.629 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -467.740339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.740339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.740339 (E_RNA) where: Base-Base interactions energy: -293.076 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.679 local terms energy: -173.986082 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -40.839 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: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -456.435746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.435746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.435746 (E_RNA) where: Base-Base interactions energy: -296.634 where: short stacking energy: -134.485 Base-Backbone interact. energy: -1.317 local terms energy: -158.484688 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -410.689167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.689167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.689167 (E_RNA) where: Base-Base interactions energy: -266.310 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.679 local terms energy: -143.700942 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -261.072126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.072126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.072126 (E_RNA) where: Base-Base interactions energy: -137.509 where: short stacking energy: -76.028 Base-Backbone interact. energy: 0.931 local terms energy: -124.494817 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -184.642600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.642600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.642600 (E_RNA) where: Base-Base interactions energy: -61.034 where: short stacking energy: -58.385 Base-Backbone interact. energy: 0.548 local terms energy: -124.156719 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -173.451367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.451367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.451367 (E_RNA) where: Base-Base interactions energy: -71.210 where: short stacking energy: -66.009 Base-Backbone interact. energy: 0.655 local terms energy: -102.896202 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -599.550021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.550021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550021 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -179.704 Base-Backbone interact. energy: -0.434 local terms energy: -197.490079 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -602.233467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.233467 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -180.786 Base-Backbone interact. energy: -0.593 local terms energy: -179.106653 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -556.424997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.424997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.424997 (E_RNA) where: Base-Base interactions energy: -372.184 where: short stacking energy: -168.898 Base-Backbone interact. energy: -1.783 local terms energy: -182.457345 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -479.991970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.991970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.991970 (E_RNA) where: Base-Base interactions energy: -306.181 where: short stacking energy: -150.822 Base-Backbone interact. energy: -1.764 local terms energy: -172.046805 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -481.532019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.532019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.532019 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.977 local terms energy: -156.617369 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -39.961 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: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -444.249478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.249478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.249478 (E_RNA) where: Base-Base interactions energy: -284.503 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.183 local terms energy: -159.563781 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -418.517693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.517693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.517693 (E_RNA) where: Base-Base interactions energy: -276.263 where: short stacking energy: -124.637 Base-Backbone interact. energy: -0.799 local terms energy: -141.455607 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -30.450 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: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -248.595964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.595964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.595964 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -74.959 Base-Backbone interact. energy: -0.216 local terms energy: -126.943633 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -171.929765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.929765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.929765 (E_RNA) where: Base-Base interactions energy: -48.231 where: short stacking energy: -48.231 Base-Backbone interact. energy: -0.867 local terms energy: -122.830992 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -160.231030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.231030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.231030 (E_RNA) where: Base-Base interactions energy: -62.216 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.072 local terms energy: -97.942472 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: 4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -606.132374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.132374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.132374 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.939 local terms energy: -183.123472 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -579.848387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848387 (E_RNA) where: Base-Base interactions energy: -394.166 where: short stacking energy: -170.774 Base-Backbone interact. energy: -2.125 local terms energy: -183.557513 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -545.519978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.519978 (E_RNA) where: Base-Base interactions energy: -366.512 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.840 local terms energy: -178.168224 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -461.431141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.431141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.431141 (E_RNA) where: Base-Base interactions energy: -289.788 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.406 local terms energy: -171.237082 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -488.636983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.636983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.636983 (E_RNA) where: Base-Base interactions energy: -329.126 where: short stacking energy: -149.897 Base-Backbone interact. energy: -2.798 local terms energy: -156.713773 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -480.148450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.148450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.148450 (E_RNA) where: Base-Base interactions energy: -313.676 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.689 local terms energy: -165.783079 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -414.582841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.582841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.582841 (E_RNA) where: Base-Base interactions energy: -265.626 where: short stacking energy: -118.930 Base-Backbone interact. energy: -0.424 local terms energy: -148.532376 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -262.528601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.528601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.528601 (E_RNA) where: Base-Base interactions energy: -142.931 where: short stacking energy: -83.646 Base-Backbone interact. energy: -1.241 local terms energy: -118.356521 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -7.435 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: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -176.446018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.446018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.446018 (E_RNA) where: Base-Base interactions energy: -68.679 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.565 local terms energy: -107.202255 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -158.717381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.717381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.717381 (E_RNA) where: Base-Base interactions energy: -66.392 where: short stacking energy: -50.743 Base-Backbone interact. energy: 1.215 local terms energy: -93.540331 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -13.932 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -622.126564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.126564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.126564 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -187.932 Base-Backbone interact. energy: -1.018 local terms energy: -192.595723 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -589.156744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.156744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156744 (E_RNA) where: Base-Base interactions energy: -399.842 where: short stacking energy: -176.328 Base-Backbone interact. energy: -0.593 local terms energy: -188.722240 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -574.699251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.699251 (E_RNA) where: Base-Base interactions energy: -381.524 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.097 local terms energy: -193.078689 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -489.682399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.682399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.682399 (E_RNA) where: Base-Base interactions energy: -317.020 where: short stacking energy: -141.968 Base-Backbone interact. energy: -1.388 local terms energy: -171.274986 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -45.806 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -477.641978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.641978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.641978 (E_RNA) where: Base-Base interactions energy: -305.565 where: short stacking energy: -148.500 Base-Backbone interact. energy: -0.164 local terms energy: -171.912875 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -456.089153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.089153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.089153 (E_RNA) where: Base-Base interactions energy: -292.617 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.305 local terms energy: -163.167196 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -417.754367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.754367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.754367 (E_RNA) where: Base-Base interactions energy: -270.832 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.778 local terms energy: -146.145069 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -267.223477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.223477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.223477 (E_RNA) where: Base-Base interactions energy: -147.401 where: short stacking energy: -83.375 Base-Backbone interact. energy: 0.779 local terms energy: -120.601767 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -17.747 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -177.096652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.096652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.096652 (E_RNA) where: Base-Base interactions energy: -76.459 where: short stacking energy: -46.092 Base-Backbone interact. energy: 0.195 local terms energy: -100.832026 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: 1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -163.535133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.535133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.535133 (E_RNA) where: Base-Base interactions energy: -54.551 where: short stacking energy: -49.126 Base-Backbone interact. energy: 1.594 local terms energy: -110.577960 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: 4.331 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: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -617.476368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.476368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.476368 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -172.400 Base-Backbone interact. energy: 1.308 local terms energy: -199.620490 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -50.584 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -585.831606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831606 (E_RNA) where: Base-Base interactions energy: -387.849 where: short stacking energy: -180.400 Base-Backbone interact. energy: -1.678 local terms energy: -196.304219 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -572.738961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.738961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738961 (E_RNA) where: Base-Base interactions energy: -387.554 where: short stacking energy: -183.827 Base-Backbone interact. energy: -0.659 local terms energy: -184.525667 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -52.605 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -521.397843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.397843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.397843 (E_RNA) where: Base-Base interactions energy: -332.096 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.392 local terms energy: -188.910088 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -451.640191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.640191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.640191 (E_RNA) where: Base-Base interactions energy: -285.763 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.221 local terms energy: -165.656355 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -447.488915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.488915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.488915 (E_RNA) where: Base-Base interactions energy: -286.371 where: short stacking energy: -133.822 Base-Backbone interact. energy: -1.839 local terms energy: -159.278757 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -408.827610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.827610 (E_RNA) where: Base-Base interactions energy: -268.445 where: short stacking energy: -119.399 Base-Backbone interact. energy: -1.434 local terms energy: -138.948340 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -260.034820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.034820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.034820 (E_RNA) where: Base-Base interactions energy: -135.483 where: short stacking energy: -82.045 Base-Backbone interact. energy: -0.857 local terms energy: -123.694755 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -167.713425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.713425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.713425 (E_RNA) where: Base-Base interactions energy: -67.370 where: short stacking energy: -60.150 Base-Backbone interact. energy: -0.464 local terms energy: -99.879569 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: 5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -158.901057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.901057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.901057 (E_RNA) where: Base-Base interactions energy: -49.413 where: short stacking energy: -41.640 Base-Backbone interact. energy: -0.491 local terms energy: -108.997448 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -609.108678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.108678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.108678 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -167.595 Base-Backbone interact. energy: 0.267 local terms energy: -180.418664 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -574.478953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.478953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478953 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -181.653 Base-Backbone interact. energy: 0.042 local terms energy: -186.648375 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -544.235501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.235501 (E_RNA) where: Base-Base interactions energy: -361.573 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.941 local terms energy: -181.721257 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -46.152 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -505.475079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.475079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.475079 (E_RNA) where: Base-Base interactions energy: -348.216 where: short stacking energy: -147.554 Base-Backbone interact. energy: -1.480 local terms energy: -155.779009 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -476.536961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.536961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.536961 (E_RNA) where: Base-Base interactions energy: -304.140 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.017 local terms energy: -172.379577 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -426.559600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.559600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.559600 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -109.735 Base-Backbone interact. energy: -1.624 local terms energy: -148.399947 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -445.199411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.199411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.199411 (E_RNA) where: Base-Base interactions energy: -282.359 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.109 local terms energy: -162.732032 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -35.228 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -263.744087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.744087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.744087 (E_RNA) where: Base-Base interactions energy: -132.045 where: short stacking energy: -90.754 Base-Backbone interact. energy: -1.264 local terms energy: -130.435281 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -211.990188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.990188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.990188 (E_RNA) where: Base-Base interactions energy: -107.337 where: short stacking energy: -49.698 Base-Backbone interact. energy: -1.768 local terms energy: -102.885256 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -151.812961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.812961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.812961 (E_RNA) where: Base-Base interactions energy: -58.097 where: short stacking energy: -56.801 Base-Backbone interact. energy: -0.532 local terms energy: -93.183792 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -583.411165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411165 (E_RNA) where: Base-Base interactions energy: -389.657 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.604 local terms energy: -193.150729 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -53.271 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -627.012770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.012770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.012770 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -177.230 Base-Backbone interact. energy: -1.715 local terms energy: -188.398937 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -44.413 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -544.067492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067492 (E_RNA) where: Base-Base interactions energy: -352.959 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.709 local terms energy: -190.399783 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -46.070 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: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -528.735018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.735018 (E_RNA) where: Base-Base interactions energy: -350.377 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.329 local terms energy: -178.028966 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -478.773066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.773066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.773066 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.750 local terms energy: -163.107788 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -451.664755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.664755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.664755 (E_RNA) where: Base-Base interactions energy: -305.111 where: short stacking energy: -145.195 Base-Backbone interact. energy: -1.213 local terms energy: -145.340798 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -437.778090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.778090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.778090 (E_RNA) where: Base-Base interactions energy: -273.644 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.124 local terms energy: -164.010069 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -256.454187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.454187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.454187 (E_RNA) where: Base-Base interactions energy: -155.667 where: short stacking energy: -89.929 Base-Backbone interact. energy: 2.256 local terms energy: -103.042897 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -221.719920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.719920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.719920 (E_RNA) where: Base-Base interactions energy: -104.980 where: short stacking energy: -55.426 Base-Backbone interact. energy: -0.549 local terms energy: -116.191527 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -182.848861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.848861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.848861 (E_RNA) where: Base-Base interactions energy: -79.286 where: short stacking energy: -58.921 Base-Backbone interact. energy: -0.271 local terms energy: -103.291542 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -590.089134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089134 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.153 local terms energy: -179.597513 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -50.706 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -611.959575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.959575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.959575 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -169.587 Base-Backbone interact. energy: -1.228 local terms energy: -187.956572 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -516.017310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.017310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.017310 (E_RNA) where: Base-Base interactions energy: -335.547 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.962 local terms energy: -179.508343 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -499.494339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.494339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.494339 (E_RNA) where: Base-Base interactions energy: -334.164 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.763 local terms energy: -164.567169 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -443.773550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.773550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.773550 (E_RNA) where: Base-Base interactions energy: -282.617 where: short stacking energy: -136.813 Base-Backbone interact. energy: -1.497 local terms energy: -159.660115 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.145 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -440.810291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.810291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.810291 (E_RNA) where: Base-Base interactions energy: -297.198 where: short stacking energy: -128.964 Base-Backbone interact. energy: 0.756 local terms energy: -144.368610 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -439.294718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.294718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.294718 (E_RNA) where: Base-Base interactions energy: -276.010 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.924 local terms energy: -162.361439 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -254.846833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.846833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.846833 (E_RNA) where: Base-Base interactions energy: -129.458 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.597 local terms energy: -124.792244 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -21.429 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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -232.821296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.821296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.821296 (E_RNA) where: Base-Base interactions energy: -116.935 where: short stacking energy: -64.463 Base-Backbone interact. energy: 0.273 local terms energy: -116.159480 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -0.978 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -172.798406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.798406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.798406 (E_RNA) where: Base-Base interactions energy: -51.773 where: short stacking energy: -47.267 Base-Backbone interact. energy: 0.112 local terms energy: -121.137670 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -630.222271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.222271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.222271 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -190.537 Base-Backbone interact. energy: -0.441 local terms energy: -186.064906 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -586.268817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268817 (E_RNA) where: Base-Base interactions energy: -394.349 where: short stacking energy: -178.021 Base-Backbone interact. energy: -0.710 local terms energy: -191.210176 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -529.944100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.944100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.944100 (E_RNA) where: Base-Base interactions energy: -348.815 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.490 local terms energy: -180.639720 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -505.242915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.242915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.242915 (E_RNA) where: Base-Base interactions energy: -315.870 where: short stacking energy: -155.986 Base-Backbone interact. energy: -1.677 local terms energy: -187.696376 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -434.708761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.708761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.708761 (E_RNA) where: Base-Base interactions energy: -286.206 where: short stacking energy: -137.071 Base-Backbone interact. energy: 1.303 local terms energy: -149.805875 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -461.227609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.227609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.227609 (E_RNA) where: Base-Base interactions energy: -295.532 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.165 local terms energy: -165.530938 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -434.992417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.992417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.992417 (E_RNA) where: Base-Base interactions energy: -273.243 where: short stacking energy: -121.987 Base-Backbone interact. energy: -0.474 local terms energy: -161.275648 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -242.259339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.259339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.259339 (E_RNA) where: Base-Base interactions energy: -114.709 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.877 local terms energy: -126.672882 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -242.873865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.873865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.873865 (E_RNA) where: Base-Base interactions energy: -142.068 where: short stacking energy: -62.049 Base-Backbone interact. energy: -1.787 local terms energy: -99.019414 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -18.235 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -176.150671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.150671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.150671 (E_RNA) where: Base-Base interactions energy: -70.489 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.436 local terms energy: -105.225977 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -5.608 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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -634.438230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.438230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.438230 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -181.295 Base-Backbone interact. energy: -0.659 local terms energy: -188.756146 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -548.287950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.287950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.287950 (E_RNA) where: Base-Base interactions energy: -359.814 where: short stacking energy: -175.326 Base-Backbone interact. energy: -2.259 local terms energy: -186.215548 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -553.705620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.705620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705620 (E_RNA) where: Base-Base interactions energy: -353.633 where: short stacking energy: -161.441 Base-Backbone interact. energy: 0.124 local terms energy: -200.196892 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -525.263755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.263755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.263755 (E_RNA) where: Base-Base interactions energy: -353.406 where: short stacking energy: -169.041 Base-Backbone interact. energy: -2.011 local terms energy: -169.847111 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -442.360908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.360908 (E_RNA) where: Base-Base interactions energy: -290.682 where: short stacking energy: -134.896 Base-Backbone interact. energy: -1.456 local terms energy: -150.223451 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -456.613798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.613798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.613798 (E_RNA) where: Base-Base interactions energy: -297.138 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.351 local terms energy: -159.125445 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -39.880 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -432.188674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.188674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.188674 (E_RNA) where: Base-Base interactions energy: -270.719 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.106 local terms energy: -161.363123 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -35.009 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -279.259139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.259139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.259139 (E_RNA) where: Base-Base interactions energy: -161.962 where: short stacking energy: -72.422 Base-Backbone interact. energy: -0.843 local terms energy: -116.453579 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -213.233709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.233709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.233709 (E_RNA) where: Base-Base interactions energy: -108.866 where: short stacking energy: -66.288 Base-Backbone interact. energy: -0.208 local terms energy: -104.160304 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -160.132144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.132144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.132144 (E_RNA) where: Base-Base interactions energy: -68.624 where: short stacking energy: -45.817 Base-Backbone interact. energy: -1.517 local terms energy: -89.991031 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -7.842 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: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -609.709144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.709144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.709144 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -179.156 Base-Backbone interact. energy: -1.967 local terms energy: -178.566955 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -28.535 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -546.311494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.311494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.311494 (E_RNA) where: Base-Base interactions energy: -360.731 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.366 local terms energy: -185.214235 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -44.733 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -567.641681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.641681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641681 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -184.815 Base-Backbone interact. energy: -0.071 local terms energy: -176.358954 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -514.556859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.556859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556859 (E_RNA) where: Base-Base interactions energy: -347.121 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.749 local terms energy: -166.686510 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -415.530385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.530385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.530385 (E_RNA) where: Base-Base interactions energy: -268.456 where: short stacking energy: -130.639 Base-Backbone interact. energy: 0.274 local terms energy: -147.347498 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -490.345160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.345160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.345160 (E_RNA) where: Base-Base interactions energy: -328.150 where: short stacking energy: -170.892 Base-Backbone interact. energy: 0.661 local terms energy: -162.856581 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -427.002298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.002298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.002298 (E_RNA) where: Base-Base interactions energy: -263.168 where: short stacking energy: -134.946 Base-Backbone interact. energy: 0.343 local terms energy: -164.177036 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -34.822 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -283.266599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.266599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.266599 (E_RNA) where: Base-Base interactions energy: -151.712 where: short stacking energy: -86.526 Base-Backbone interact. energy: -1.121 local terms energy: -130.433145 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -180.982567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.982567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.982567 (E_RNA) where: Base-Base interactions energy: -68.314 where: short stacking energy: -49.555 Base-Backbone interact. energy: -0.847 local terms energy: -111.821046 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: 4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -177.208672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.208672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.208672 (E_RNA) where: Base-Base interactions energy: -76.055 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.613 local terms energy: -100.540713 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -602.210020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.210020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.210020 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.132 local terms energy: -185.108598 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -42.884 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -595.555462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.555462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555462 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -183.136 Base-Backbone interact. energy: -1.705 local terms energy: -196.421065 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -537.398567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.398567 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.159 local terms energy: -175.470536 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -530.316628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.316628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.316628 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -154.350 Base-Backbone interact. energy: 0.459 local terms energy: -167.160036 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -452.923259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.923259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.923259 (E_RNA) where: Base-Base interactions energy: -300.396 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.853 local terms energy: -151.673859 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -449.684849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.684849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.684849 (E_RNA) where: Base-Base interactions energy: -286.490 where: short stacking energy: -148.183 Base-Backbone interact. energy: -1.053 local terms energy: -162.141363 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -38.896 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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -430.177520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.177520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.177520 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -130.079 Base-Backbone interact. energy: -1.524 local terms energy: -158.001279 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -33.295 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -273.805704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.805704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.805704 (E_RNA) where: Base-Base interactions energy: -142.332 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.165 local terms energy: -131.308310 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -212.049190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.049190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.049190 (E_RNA) where: Base-Base interactions energy: -107.056 where: short stacking energy: -55.791 Base-Backbone interact. energy: -0.816 local terms energy: -104.176929 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -163.484143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.484143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.484143 (E_RNA) where: Base-Base interactions energy: -58.552 where: short stacking energy: -45.990 Base-Backbone interact. energy: -0.602 local terms energy: -104.330053 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: 1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -593.994192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994192 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -178.143 Base-Backbone interact. energy: 0.959 local terms energy: -189.350432 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -595.195201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.195201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.195201 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -186.569 Base-Backbone interact. energy: -0.677 local terms energy: -189.805033 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -512.836995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.836995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.836995 (E_RNA) where: Base-Base interactions energy: -343.718 where: short stacking energy: -149.113 Base-Backbone interact. energy: -1.291 local terms energy: -167.827566 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -42.326 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -509.740529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.740529 (E_RNA) where: Base-Base interactions energy: -338.575 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.077 local terms energy: -171.088122 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -451.239191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.239191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.239191 (E_RNA) where: Base-Base interactions energy: -287.580 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.223 local terms energy: -163.436089 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -426.267110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.267110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.267110 (E_RNA) where: Base-Base interactions energy: -276.101 where: short stacking energy: -114.844 Base-Backbone interact. energy: 1.504 local terms energy: -151.670111 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -457.813109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.813109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.813109 (E_RNA) where: Base-Base interactions energy: -292.671 where: short stacking energy: -137.107 Base-Backbone interact. energy: -0.746 local terms energy: -164.396146 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -258.271403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.271403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.271403 (E_RNA) where: Base-Base interactions energy: -135.762 where: short stacking energy: -66.252 Base-Backbone interact. energy: -0.373 local terms energy: -122.136386 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.273 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -230.537598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.537598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.537598 (E_RNA) where: Base-Base interactions energy: -132.563 where: short stacking energy: -68.768 Base-Backbone interact. energy: 1.764 local terms energy: -99.738030 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -163.221615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.221615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.221615 (E_RNA) where: Base-Base interactions energy: -64.529 where: short stacking energy: -52.411 Base-Backbone interact. energy: 0.508 local terms energy: -99.200365 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: 6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -611.837060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.837060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837060 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.536 local terms energy: -177.856150 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -582.283610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283610 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -186.576 Base-Backbone interact. energy: -0.160 local terms energy: -193.457477 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -507.919137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.919137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.919137 (E_RNA) where: Base-Base interactions energy: -328.910 where: short stacking energy: -157.559 Base-Backbone interact. energy: -1.169 local terms energy: -177.840828 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -507.317915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.317915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.317915 (E_RNA) where: Base-Base interactions energy: -337.095 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.405 local terms energy: -169.817830 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -39.146 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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -468.243544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.243544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.243544 (E_RNA) where: Base-Base interactions energy: -300.114 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.038 local terms energy: -168.091503 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -445.388010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.388010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388010 (E_RNA) where: Base-Base interactions energy: -280.736 where: short stacking energy: -136.365 Base-Backbone interact. energy: -0.471 local terms energy: -164.181254 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -432.670720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.670720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.670720 (E_RNA) where: Base-Base interactions energy: -274.346 where: short stacking energy: -120.431 Base-Backbone interact. energy: -1.706 local terms energy: -156.619576 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -301.680992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.680992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.680992 (E_RNA) where: Base-Base interactions energy: -174.090 where: short stacking energy: -102.497 Base-Backbone interact. energy: -1.427 local terms energy: -126.164089 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -182.367154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.367154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.367154 (E_RNA) where: Base-Base interactions energy: -62.895 where: short stacking energy: -55.480 Base-Backbone interact. energy: 0.373 local terms energy: -119.844807 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -173.423639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.423639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.423639 (E_RNA) where: Base-Base interactions energy: -60.415 where: short stacking energy: -48.303 Base-Backbone interact. energy: 0.724 local terms energy: -113.732700 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -614.118339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.118339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.118339 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -181.345 Base-Backbone interact. energy: -0.289 local terms energy: -175.698020 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -46.757 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -567.824479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.824479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.824479 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.124 local terms energy: -177.751324 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -44.502 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -515.666563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.666563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.666563 (E_RNA) where: Base-Base interactions energy: -344.669 where: short stacking energy: -161.632 Base-Backbone interact. energy: -1.569 local terms energy: -169.428953 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -518.254558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.254558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254558 (E_RNA) where: Base-Base interactions energy: -360.903 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.673 local terms energy: -156.678754 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -480.086761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.086761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.086761 (E_RNA) where: Base-Base interactions energy: -319.770 where: short stacking energy: -153.778 Base-Backbone interact. energy: 0.519 local terms energy: -160.835984 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -37.912 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -449.071709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.071709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.071709 (E_RNA) where: Base-Base interactions energy: -291.020 where: short stacking energy: -146.443 Base-Backbone interact. energy: 0.984 local terms energy: -159.036252 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -39.139 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: 398 Temperature: 1.200000 Total energy: -405.552439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.552439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.552439 (E_RNA) where: Base-Base interactions energy: -262.004 where: short stacking energy: -123.611 Base-Backbone interact. energy: 6.332 local terms energy: -149.880957 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -276.425592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.425592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.425592 (E_RNA) where: Base-Base interactions energy: -153.033 where: short stacking energy: -90.815 Base-Backbone interact. energy: 1.916 local terms energy: -125.308548 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -198.614536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.614536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.614536 (E_RNA) where: Base-Base interactions energy: -78.370 where: short stacking energy: -50.571 Base-Backbone interact. energy: -0.085 local terms energy: -120.160048 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -164.208158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.208158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.208158 (E_RNA) where: Base-Base interactions energy: -71.155 where: short stacking energy: -66.884 Base-Backbone interact. energy: 3.596 local terms energy: -96.648712 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -19.207 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -617.187502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.187502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.187502 (E_RNA) where: Base-Base interactions energy: -422.858 where: short stacking energy: -158.629 Base-Backbone interact. energy: -1.249 local terms energy: -193.080227 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -46.724 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -575.670202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670202 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -179.567 Base-Backbone interact. energy: -0.619 local terms energy: -189.474299 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -537.907355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.907355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.907355 (E_RNA) where: Base-Base interactions energy: -361.818 where: short stacking energy: -166.852 Base-Backbone interact. energy: -1.071 local terms energy: -175.017779 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -531.118710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.118710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.118710 (E_RNA) where: Base-Base interactions energy: -351.883 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.167 local terms energy: -179.069427 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -497.222902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.222902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.222902 (E_RNA) where: Base-Base interactions energy: -319.268 where: short stacking energy: -164.611 Base-Backbone interact. energy: -1.365 local terms energy: -176.590460 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -433.634831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.634831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.634831 (E_RNA) where: Base-Base interactions energy: -269.157 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.608 local terms energy: -163.870177 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -391.871183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.871183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.871183 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.305 local terms energy: -138.630923 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -287.850352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.850352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.850352 (E_RNA) where: Base-Base interactions energy: -176.266 where: short stacking energy: -99.659 Base-Backbone interact. energy: 0.269 local terms energy: -111.853914 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -3.618 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: 399 Temperature: 1.300000 Total energy: -179.981809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.981809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.981809 (E_RNA) where: Base-Base interactions energy: -73.200 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.490 local terms energy: -106.292209 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -175.830116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.830116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.830116 (E_RNA) where: Base-Base interactions energy: -65.035 where: short stacking energy: -58.071 Base-Backbone interact. energy: -0.250 local terms energy: -110.545633 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.908595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.908595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.908595 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.183 local terms energy: -187.014277 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -41.346 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -584.238948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.238948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238948 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -176.603 Base-Backbone interact. energy: -0.709 local terms energy: -194.440506 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -548.677742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.677742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.677742 (E_RNA) where: Base-Base interactions energy: -368.741 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.953 local terms energy: -178.983550 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -510.814907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.814907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814907 (E_RNA) where: Base-Base interactions energy: -335.174 where: short stacking energy: -160.542 Base-Backbone interact. energy: -2.289 local terms energy: -173.351335 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -474.193480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.193480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.193480 (E_RNA) where: Base-Base interactions energy: -305.155 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.818 local terms energy: -168.219904 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -45.900 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -462.404749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.404749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.404749 (E_RNA) where: Base-Base interactions energy: -296.371 where: short stacking energy: -147.211 Base-Backbone interact. energy: -1.615 local terms energy: -164.418122 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -397.282269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.282269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.282269 (E_RNA) where: Base-Base interactions energy: -253.991 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.291 local terms energy: -143.001105 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -284.528154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.528154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.528154 (E_RNA) where: Base-Base interactions energy: -143.949 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.067 local terms energy: -140.511709 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -181.759991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.759991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.759991 (E_RNA) where: Base-Base interactions energy: -70.932 where: short stacking energy: -56.457 Base-Backbone interact. energy: 0.979 local terms energy: -111.807724 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -161.140210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.140210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.140210 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -48.193 Base-Backbone interact. energy: -0.811 local terms energy: -109.039763 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: 0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -610.894445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.894445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.894445 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.478 local terms energy: -184.752912 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -570.442184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.442184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442184 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -180.033 Base-Backbone interact. energy: -0.439 local terms energy: -183.078300 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -545.619823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.619823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.619823 (E_RNA) where: Base-Base interactions energy: -350.898 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.666 local terms energy: -194.056221 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -497.849747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.849747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.849747 (E_RNA) where: Base-Base interactions energy: -320.241 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.817 local terms energy: -176.791523 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -45.485 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -462.385504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.385504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.385504 (E_RNA) where: Base-Base interactions energy: -306.315 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.672 local terms energy: -155.398745 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -33.786 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -478.717801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.717801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.717801 (E_RNA) where: Base-Base interactions energy: -319.813 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.732 local terms energy: -158.172215 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -45.666 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -407.569431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.569431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.569431 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.610 local terms energy: -138.539334 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -289.294632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.294632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.294632 (E_RNA) where: Base-Base interactions energy: -157.760 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.125 local terms energy: -131.409018 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -175.351624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.351624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.351624 (E_RNA) where: Base-Base interactions energy: -64.635 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.517 local terms energy: -110.199549 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -11.292 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -165.413696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.413696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.413696 (E_RNA) where: Base-Base interactions energy: -62.799 where: short stacking energy: -56.664 Base-Backbone interact. energy: -0.376 local terms energy: -102.238777 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -5.764 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: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -587.398058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398058 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -185.985 Base-Backbone interact. energy: -0.077 local terms energy: -198.654300 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -55.286 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -586.787713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787713 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -162.396 Base-Backbone interact. energy: -1.433 local terms energy: -177.740939 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -499.779819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.779819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.779819 (E_RNA) where: Base-Base interactions energy: -343.376 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.638 local terms energy: -155.765824 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -531.023666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.023666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023666 (E_RNA) where: Base-Base interactions energy: -365.980 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.297 local terms energy: -164.746357 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -458.014755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.014755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.014755 (E_RNA) where: Base-Base interactions energy: -293.313 where: short stacking energy: -135.949 Base-Backbone interact. energy: -1.774 local terms energy: -162.927013 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -462.263156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.263156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.263156 (E_RNA) where: Base-Base interactions energy: -296.540 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.358 local terms energy: -165.365236 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -410.827950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.827950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.827950 (E_RNA) where: Base-Base interactions energy: -263.623 where: short stacking energy: -111.700 Base-Backbone interact. energy: 1.724 local terms energy: -148.928714 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -277.911325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.911325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.911325 (E_RNA) where: Base-Base interactions energy: -154.276 where: short stacking energy: -81.874 Base-Backbone interact. energy: 2.364 local terms energy: -125.999198 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -188.457308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.457308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.457308 (E_RNA) where: Base-Base interactions energy: -80.909 where: short stacking energy: -67.327 Base-Backbone interact. energy: 0.882 local terms energy: -108.430125 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -217.042864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.042864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.042864 (E_RNA) where: Base-Base interactions energy: -116.105 where: short stacking energy: -74.093 Base-Backbone interact. energy: 0.208 local terms energy: -101.146091 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -4.749 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -598.742485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.742485 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.346 local terms energy: -189.285970 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -590.318637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318637 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -173.490 Base-Backbone interact. energy: -1.961 local terms energy: -181.394531 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -483.102237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.102237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.102237 (E_RNA) where: Base-Base interactions energy: -311.155 where: short stacking energy: -148.657 Base-Backbone interact. energy: 1.003 local terms energy: -172.949922 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -550.253005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.253005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.253005 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -167.670 Base-Backbone interact. energy: -1.067 local terms energy: -179.723660 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -440.944977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.944977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.944977 (E_RNA) where: Base-Base interactions energy: -285.364 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.945 local terms energy: -154.636163 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -448.446536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.446536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.446536 (E_RNA) where: Base-Base interactions energy: -276.970 where: short stacking energy: -134.671 Base-Backbone interact. energy: -1.123 local terms energy: -170.352845 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -417.724150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.724150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.724150 (E_RNA) where: Base-Base interactions energy: -279.377 where: short stacking energy: -113.120 Base-Backbone interact. energy: -0.441 local terms energy: -137.906012 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -268.547587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.547587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.547587 (E_RNA) where: Base-Base interactions energy: -152.123 where: short stacking energy: -93.680 Base-Backbone interact. energy: -1.237 local terms energy: -115.187457 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -181.440546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.440546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.440546 (E_RNA) where: Base-Base interactions energy: -68.574 where: short stacking energy: -55.957 Base-Backbone interact. energy: -0.915 local terms energy: -111.952200 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -222.877026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.877026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.877026 (E_RNA) where: Base-Base interactions energy: -120.220 where: short stacking energy: -75.655 Base-Backbone interact. energy: 0.520 local terms energy: -103.177083 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -592.569494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569494 (E_RNA) where: Base-Base interactions energy: -393.351 where: short stacking energy: -174.447 Base-Backbone interact. energy: -1.803 local terms energy: -197.415643 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -49.367 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -588.948606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.948606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948606 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -168.258 Base-Backbone interact. energy: -1.479 local terms energy: -174.235606 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -529.340886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.340886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.340886 (E_RNA) where: Base-Base interactions energy: -358.536 where: short stacking energy: -172.178 Base-Backbone interact. energy: -1.118 local terms energy: -169.687552 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -500.304524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.304524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.304524 (E_RNA) where: Base-Base interactions energy: -324.386 where: short stacking energy: -161.966 Base-Backbone interact. energy: -1.580 local terms energy: -174.338592 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -472.653417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.653417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.653417 (E_RNA) where: Base-Base interactions energy: -302.575 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.228 local terms energy: -169.849775 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -442.367625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.367625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.367625 (E_RNA) where: Base-Base interactions energy: -284.138 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.134 local terms energy: -158.094844 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -402.646165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.646165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.646165 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -108.582 Base-Backbone interact. energy: -1.095 local terms energy: -138.908125 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -245.748734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.748734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.748734 (E_RNA) where: Base-Base interactions energy: -128.552 where: short stacking energy: -76.496 Base-Backbone interact. energy: 0.554 local terms energy: -117.750515 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -240.761604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.761604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.761604 (E_RNA) where: Base-Base interactions energy: -127.542 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.699 local terms energy: -112.521166 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -4.788 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -166.587576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.587576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.587576 (E_RNA) where: Base-Base interactions energy: -62.051 where: short stacking energy: -59.892 Base-Backbone interact. energy: -0.521 local terms energy: -104.015648 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -588.256421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.256421 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -165.792 Base-Backbone interact. energy: -1.388 local terms energy: -180.187303 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -600.233627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233627 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.094 local terms energy: -185.661841 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -538.795114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795114 (E_RNA) where: Base-Base interactions energy: -354.828 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.863 local terms energy: -183.104382 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.267 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -473.899514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.899514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.899514 (E_RNA) where: Base-Base interactions energy: -300.806 where: short stacking energy: -136.927 Base-Backbone interact. energy: -0.831 local terms energy: -172.262121 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -28.565 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -502.928226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.928226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.928226 (E_RNA) where: Base-Base interactions energy: -337.132 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.683 local terms energy: -165.112873 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.108 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -424.071419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.071419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.071419 (E_RNA) where: Base-Base interactions energy: -278.180 where: short stacking energy: -132.583 Base-Backbone interact. energy: -0.462 local terms energy: -145.429597 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -420.529818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.529818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.529818 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -116.235 Base-Backbone interact. energy: -1.288 local terms energy: -156.739018 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -24.182 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: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -261.272011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.272011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.272011 (E_RNA) where: Base-Base interactions energy: -131.696 where: short stacking energy: -63.041 Base-Backbone interact. energy: 0.207 local terms energy: -129.782660 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -278.177430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.177430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.177430 (E_RNA) where: Base-Base interactions energy: -147.115 where: short stacking energy: -80.492 Base-Backbone interact. energy: -1.232 local terms energy: -129.830729 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -182.922094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.922094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.922094 (E_RNA) where: Base-Base interactions energy: -89.054 where: short stacking energy: -47.171 Base-Backbone interact. energy: -0.506 local terms energy: -93.362076 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -628.880208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.880208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.880208 (E_RNA) where: Base-Base interactions energy: -448.267 where: short stacking energy: -180.231 Base-Backbone interact. energy: 0.781 local terms energy: -181.394305 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -554.734759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.734759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.734759 (E_RNA) where: Base-Base interactions energy: -378.509 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.056 local terms energy: -176.170018 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -545.590707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590707 (E_RNA) where: Base-Base interactions energy: -352.092 where: short stacking energy: -179.084 Base-Backbone interact. energy: 0.445 local terms energy: -193.943769 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -476.040836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.040836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.040836 (E_RNA) where: Base-Base interactions energy: -307.079 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.788 local terms energy: -168.173948 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -40.764 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -464.254041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.254041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.254041 (E_RNA) where: Base-Base interactions energy: -301.895 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.493 local terms energy: -161.866475 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -439.734283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.734283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.734283 (E_RNA) where: Base-Base interactions energy: -278.838 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.528 local terms energy: -160.367759 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -430.099444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.099444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.099444 (E_RNA) where: Base-Base interactions energy: -281.700 where: short stacking energy: -141.200 Base-Backbone interact. energy: -0.327 local terms energy: -148.072447 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -274.237213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.237213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.237213 (E_RNA) where: Base-Base interactions energy: -152.205 where: short stacking energy: -87.965 Base-Backbone interact. energy: -0.517 local terms energy: -121.514994 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -293.808688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.808688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.808688 (E_RNA) where: Base-Base interactions energy: -169.292 where: short stacking energy: -91.933 Base-Backbone interact. energy: -0.054 local terms energy: -124.462455 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -14.248 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -219.883763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.883763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.883763 (E_RNA) where: Base-Base interactions energy: -112.807 where: short stacking energy: -65.816 Base-Backbone interact. energy: 1.334 local terms energy: -108.410965 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -631.946095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.946095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.946095 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -184.517 Base-Backbone interact. energy: -1.708 local terms energy: -188.831635 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -556.607831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607831 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -161.453 Base-Backbone interact. energy: -1.028 local terms energy: -174.680279 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -42.616 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: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -530.871562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.871562 (E_RNA) where: Base-Base interactions energy: -344.784 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.057 local terms energy: -186.030954 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -43.713 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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -499.561178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.561178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.561178 (E_RNA) where: Base-Base interactions energy: -334.855 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.174 local terms energy: -164.531805 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -462.748689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.748689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.748689 (E_RNA) where: Base-Base interactions energy: -295.898 where: short stacking energy: -158.133 Base-Backbone interact. energy: -1.136 local terms energy: -165.714858 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -29.887 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -422.506792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.506792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.506792 (E_RNA) where: Base-Base interactions energy: -278.154 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.021 local terms energy: -144.332139 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -31.980 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -438.151202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.151202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.151202 (E_RNA) where: Base-Base interactions energy: -271.004 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.403 local terms energy: -166.744736 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -21.443 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -290.148126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.148126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.148126 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -83.127 Base-Backbone interact. energy: 4.476 local terms energy: -113.291090 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -268.166650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.166650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.166650 (E_RNA) where: Base-Base interactions energy: -141.538 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.506 local terms energy: -126.122244 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -186.381476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.381476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.381476 (E_RNA) where: Base-Base interactions energy: -78.212 where: short stacking energy: -78.158 Base-Backbone interact. energy: 2.170 local terms energy: -110.339509 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -618.512837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.512837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.512837 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -165.083 Base-Backbone interact. energy: -1.806 local terms energy: -186.497902 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -51.338 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -573.612139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612139 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -167.497 Base-Backbone interact. energy: 1.024 local terms energy: -181.338533 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -517.415018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.415018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.415018 (E_RNA) where: Base-Base interactions energy: -339.383 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.410 local terms energy: -177.622097 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -535.586833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.586833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.586833 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.715 local terms energy: -166.158437 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -427.786479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.786479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.786479 (E_RNA) where: Base-Base interactions energy: -265.912 where: short stacking energy: -130.911 Base-Backbone interact. energy: -0.918 local terms energy: -160.956588 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -426.001476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.001476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.001476 (E_RNA) where: Base-Base interactions energy: -269.645 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.102 local terms energy: -156.254885 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -423.578241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.578241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.578241 (E_RNA) where: Base-Base interactions energy: -266.187 where: short stacking energy: -128.479 Base-Backbone interact. energy: 2.789 local terms energy: -160.179689 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -282.577177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.577177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.577177 (E_RNA) where: Base-Base interactions energy: -164.188 where: short stacking energy: -84.079 Base-Backbone interact. energy: -1.046 local terms energy: -117.343196 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.275 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -244.091153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.091153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.091153 (E_RNA) where: Base-Base interactions energy: -119.973 where: short stacking energy: -68.623 Base-Backbone interact. energy: -1.012 local terms energy: -123.106166 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -173.766420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.766420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.766420 (E_RNA) where: Base-Base interactions energy: -61.058 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.554 local terms energy: -112.154835 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.239 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -609.366162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.366162 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -168.237 Base-Backbone interact. energy: 1.508 local terms energy: -179.502721 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -582.384375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.384375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384375 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -189.021 Base-Backbone interact. energy: -0.373 local terms energy: -182.226812 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -500.322208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.322208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.322208 (E_RNA) where: Base-Base interactions energy: -328.823 where: short stacking energy: -143.033 Base-Backbone interact. energy: 0.726 local terms energy: -172.225889 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -544.136406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.136406 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -175.880 Base-Backbone interact. energy: -1.887 local terms energy: -178.946667 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -463.488734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.488734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.488734 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.779 local terms energy: -166.400522 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -425.445606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.445606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.445606 (E_RNA) where: Base-Base interactions energy: -270.447 where: short stacking energy: -134.749 Base-Backbone interact. energy: 2.020 local terms energy: -157.018503 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -420.426145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.426145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.426145 (E_RNA) where: Base-Base interactions energy: -269.866 where: short stacking energy: -120.947 Base-Backbone interact. energy: 0.681 local terms energy: -151.240669 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -31.299 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -316.572243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.572243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.572243 (E_RNA) where: Base-Base interactions energy: -202.839 where: short stacking energy: -103.190 Base-Backbone interact. energy: -1.345 local terms energy: -112.387960 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -13.471 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: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -182.651839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.651839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.651839 (E_RNA) where: Base-Base interactions energy: -69.949 where: short stacking energy: -59.635 Base-Backbone interact. energy: -0.272 local terms energy: -112.431368 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -214.844965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.844965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.844965 (E_RNA) where: Base-Base interactions energy: -116.720 where: short stacking energy: -69.527 Base-Backbone interact. energy: 3.408 local terms energy: -101.532803 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: 5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -624.883281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.883281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.883281 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.269 local terms energy: -191.554775 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -565.118835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.118835 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.865 local terms energy: -172.865044 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -544.249211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.249211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.249211 (E_RNA) where: Base-Base interactions energy: -365.291 where: short stacking energy: -182.900 Base-Backbone interact. energy: 2.648 local terms energy: -181.605552 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -505.810538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.810538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.810538 (E_RNA) where: Base-Base interactions energy: -327.511 where: short stacking energy: -176.382 Base-Backbone interact. energy: -0.413 local terms energy: -177.886448 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -45.827 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -443.184582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.184582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.184582 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -135.364 Base-Backbone interact. energy: -1.843 local terms energy: -166.001205 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -463.675240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.675240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.675240 (E_RNA) where: Base-Base interactions energy: -292.044 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.405 local terms energy: -171.225934 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -41.413 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: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -423.886826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.886826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.886826 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -117.033 Base-Backbone interact. energy: 0.066 local terms energy: -150.695588 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -318.561871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.561871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.561871 (E_RNA) where: Base-Base interactions energy: -190.926 where: short stacking energy: -83.855 Base-Backbone interact. energy: -0.502 local terms energy: -127.134239 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -197.945252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.945252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.945252 (E_RNA) where: Base-Base interactions energy: -86.185 where: short stacking energy: -50.589 Base-Backbone interact. energy: 0.123 local terms energy: -111.882845 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -150.023108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.023108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.023108 (E_RNA) where: Base-Base interactions energy: -64.251 where: short stacking energy: -52.601 Base-Backbone interact. energy: -1.152 local terms energy: -84.620488 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: 2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -604.199063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199063 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -169.142 Base-Backbone interact. energy: -1.863 local terms energy: -185.054627 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -578.554647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.554647 (E_RNA) where: Base-Base interactions energy: -394.359 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.421 local terms energy: -183.775284 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -545.408886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408886 (E_RNA) where: Base-Base interactions energy: -364.536 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.422 local terms energy: -180.451087 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -472.689343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.689343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.689343 (E_RNA) where: Base-Base interactions energy: -323.019 where: short stacking energy: -149.877 Base-Backbone interact. energy: 2.852 local terms energy: -152.522584 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -36.638 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: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -433.134560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.134560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.134560 (E_RNA) where: Base-Base interactions energy: -284.808 where: short stacking energy: -140.438 Base-Backbone interact. energy: -0.480 local terms energy: -147.846819 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -466.530975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.530975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.530975 (E_RNA) where: Base-Base interactions energy: -304.910 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.407 local terms energy: -161.214108 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -42.743 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: 411 Temperature: 1.200000 Total energy: -401.042771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.042771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.042771 (E_RNA) where: Base-Base interactions energy: -262.006 where: short stacking energy: -124.985 Base-Backbone interact. energy: 2.200 local terms energy: -141.236421 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -292.780318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.780318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.780318 (E_RNA) where: Base-Base interactions energy: -167.518 where: short stacking energy: -84.844 Base-Backbone interact. energy: 0.825 local terms energy: -126.087357 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -10.092 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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -181.281661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.281661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.281661 (E_RNA) where: Base-Base interactions energy: -56.244 where: short stacking energy: -38.643 Base-Backbone interact. energy: -2.296 local terms energy: -122.741831 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -176.050219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.050219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.050219 (E_RNA) where: Base-Base interactions energy: -75.166 where: short stacking energy: -63.835 Base-Backbone interact. energy: 2.201 local terms energy: -103.085397 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -13.996 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -615.987388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.987388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.987388 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.985 local terms energy: -196.971129 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -554.374131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.374131 (E_RNA) where: Base-Base interactions energy: -366.672 where: short stacking energy: -182.569 Base-Backbone interact. energy: -0.929 local terms energy: -186.772386 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -549.112738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.112738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.112738 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.622 local terms energy: -180.665041 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -482.572858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.572858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.572858 (E_RNA) where: Base-Base interactions energy: -310.665 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.198 local terms energy: -171.709167 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.256 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -433.338161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.338161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.338161 (E_RNA) where: Base-Base interactions energy: -274.940 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.248 local terms energy: -158.150434 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -447.963762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.963762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.963762 (E_RNA) where: Base-Base interactions energy: -287.416 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.164 local terms energy: -160.383384 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -385.560770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.560770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.560770 (E_RNA) where: Base-Base interactions energy: -258.815 where: short stacking energy: -114.128 Base-Backbone interact. energy: 1.784 local terms energy: -128.529799 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -297.175344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.175344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.175344 (E_RNA) where: Base-Base interactions energy: -170.436 where: short stacking energy: -79.782 Base-Backbone interact. energy: 0.400 local terms energy: -127.139622 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -14.684 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -174.855442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.855442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.855442 (E_RNA) where: Base-Base interactions energy: -70.522 where: short stacking energy: -59.559 Base-Backbone interact. energy: -0.367 local terms energy: -103.966505 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.287 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -171.058302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.058302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.058302 (E_RNA) where: Base-Base interactions energy: -70.800 where: short stacking energy: -58.781 Base-Backbone interact. energy: 0.993 local terms energy: -101.251577 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: 1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -613.682353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.682353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.682353 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.234 local terms energy: -185.092879 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -562.575846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575846 (E_RNA) where: Base-Base interactions energy: -382.242 where: short stacking energy: -180.310 Base-Backbone interact. energy: -1.619 local terms energy: -178.714543 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -559.771578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.771578 (E_RNA) where: Base-Base interactions energy: -367.713 where: short stacking energy: -192.720 Base-Backbone interact. energy: -0.434 local terms energy: -191.624308 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -455.292119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.292119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.292119 (E_RNA) where: Base-Base interactions energy: -287.163 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.898 local terms energy: -167.231153 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -32.911 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -475.422113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.422113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.422113 (E_RNA) where: Base-Base interactions energy: -294.710 where: short stacking energy: -155.480 Base-Backbone interact. energy: -1.071 local terms energy: -179.640507 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -441.626129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.626129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.626129 (E_RNA) where: Base-Base interactions energy: -289.004 where: short stacking energy: -126.548 Base-Backbone interact. energy: -0.691 local terms energy: -151.931687 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -21.717 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: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -415.612696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.612696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.612696 (E_RNA) where: Base-Base interactions energy: -277.195 where: short stacking energy: -141.255 Base-Backbone interact. energy: 0.419 local terms energy: -138.836385 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -301.232752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.232752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.232752 (E_RNA) where: Base-Base interactions energy: -177.918 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.730 local terms energy: -122.584391 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -11.618 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: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -169.047655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.047655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.047655 (E_RNA) where: Base-Base interactions energy: -62.713 where: short stacking energy: -52.855 Base-Backbone interact. energy: -0.481 local terms energy: -105.853970 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -176.992081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.992081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.992081 (E_RNA) where: Base-Base interactions energy: -66.425 where: short stacking energy: -53.382 Base-Backbone interact. energy: -0.145 local terms energy: -110.422307 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: 4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -622.634355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.634355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.634355 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.773 local terms energy: -189.159430 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -576.507310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.507310 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.729 local terms energy: -180.660398 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -47.424 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: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -555.241228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.241228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.241228 (E_RNA) where: Base-Base interactions energy: -368.922 where: short stacking energy: -180.159 Base-Backbone interact. energy: -0.630 local terms energy: -185.688656 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -49.550 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -453.864321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.864321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.864321 (E_RNA) where: Base-Base interactions energy: -295.540 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.337 local terms energy: -157.987921 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -457.364095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.364095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.364095 (E_RNA) where: Base-Base interactions energy: -297.167 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.790 local terms energy: -159.407432 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -34.637 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -466.170727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.170727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.170727 (E_RNA) where: Base-Base interactions energy: -311.964 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.552 local terms energy: -153.654742 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -420.720463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.720463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.720463 (E_RNA) where: Base-Base interactions energy: -264.822 where: short stacking energy: -127.030 Base-Backbone interact. energy: 0.713 local terms energy: -156.611234 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -300.515967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.515967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.515967 (E_RNA) where: Base-Base interactions energy: -173.626 where: short stacking energy: -92.319 Base-Backbone interact. energy: 1.780 local terms energy: -128.669640 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -180.260111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.260111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.260111 (E_RNA) where: Base-Base interactions energy: -73.060 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.031 local terms energy: -107.168454 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: 7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -172.417053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.417053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.417053 (E_RNA) where: Base-Base interactions energy: -64.502 where: short stacking energy: -43.768 Base-Backbone interact. energy: -1.223 local terms energy: -106.692234 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -616.114399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.114399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.114399 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -178.185 Base-Backbone interact. energy: -1.109 local terms energy: -185.346782 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -557.978390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.978390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978390 (E_RNA) where: Base-Base interactions energy: -378.907 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.042 local terms energy: -179.028895 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -555.646828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.646828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646828 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -155.300 Base-Backbone interact. energy: 1.206 local terms energy: -176.765697 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -39.916 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: 415 Temperature: 1.050000 Total energy: -477.182794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.182794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.182794 (E_RNA) where: Base-Base interactions energy: -301.638 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.151 local terms energy: -175.393792 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -443.686650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.686650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.686650 (E_RNA) where: Base-Base interactions energy: -284.228 where: short stacking energy: -150.342 Base-Backbone interact. energy: 1.497 local terms energy: -160.954946 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -431.598444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.598444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.598444 (E_RNA) where: Base-Base interactions energy: -279.112 where: short stacking energy: -117.761 Base-Backbone interact. energy: -0.910 local terms energy: -151.576310 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -460.420203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.420203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.420203 (E_RNA) where: Base-Base interactions energy: -288.228 where: short stacking energy: -132.757 Base-Backbone interact. energy: -0.410 local terms energy: -171.781813 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -300.158856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.158856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.158856 (E_RNA) where: Base-Base interactions energy: -183.854 where: short stacking energy: -85.806 Base-Backbone interact. energy: -0.069 local terms energy: -116.235917 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -172.458628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.458628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.458628 (E_RNA) where: Base-Base interactions energy: -55.752 where: short stacking energy: -47.801 Base-Backbone interact. energy: -0.384 local terms energy: -116.322028 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -153.674540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.674540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.674540 (E_RNA) where: Base-Base interactions energy: -56.542 where: short stacking energy: -55.714 Base-Backbone interact. energy: -2.321 local terms energy: -94.812010 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: 9.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -624.653671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.653671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.653671 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.988 local terms energy: -192.745461 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -563.668485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.668485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.668485 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -174.166 Base-Backbone interact. energy: 0.268 local terms energy: -184.772457 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -568.625052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625052 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.766 local terms energy: -178.397676 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -470.691471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.691471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.691471 (E_RNA) where: Base-Base interactions energy: -300.145 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.680 local terms energy: -169.866487 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -462.505885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.505885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.505885 (E_RNA) where: Base-Base interactions energy: -296.902 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.652 local terms energy: -164.952016 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -436.119164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.119164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.119164 (E_RNA) where: Base-Base interactions energy: -272.962 where: short stacking energy: -133.040 Base-Backbone interact. energy: -1.286 local terms energy: -161.871432 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -441.601048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.601048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.601048 (E_RNA) where: Base-Base interactions energy: -286.392 where: short stacking energy: -139.842 Base-Backbone interact. energy: -0.771 local terms energy: -154.438181 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -315.956525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.956525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.956525 (E_RNA) where: Base-Base interactions energy: -180.945 where: short stacking energy: -99.123 Base-Backbone interact. energy: -1.356 local terms energy: -133.655514 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -188.174551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.174551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.174551 (E_RNA) where: Base-Base interactions energy: -81.183 where: short stacking energy: -75.550 Base-Backbone interact. energy: 2.730 local terms energy: -109.721393 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -175.019385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.019385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.019385 (E_RNA) where: Base-Base interactions energy: -64.779 where: short stacking energy: -46.809 Base-Backbone interact. energy: -1.320 local terms energy: -108.920209 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -613.988771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.988771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.988771 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -174.674 Base-Backbone interact. energy: 0.301 local terms energy: -180.697582 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -43.688 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -565.374416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374416 (E_RNA) where: Base-Base interactions energy: -367.091 where: short stacking energy: -184.377 Base-Backbone interact. energy: -0.737 local terms energy: -197.546525 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -52.745 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: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -561.754023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.754023 (E_RNA) where: Base-Base interactions energy: -385.500 where: short stacking energy: -170.289 Base-Backbone interact. energy: -1.868 local terms energy: -174.386009 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.747 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -467.268530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.268530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.268530 (E_RNA) where: Base-Base interactions energy: -317.517 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.150 local terms energy: -149.601365 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -34.827 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: 417 Temperature: 1.100000 Total energy: -475.748244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.748244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.748244 (E_RNA) where: Base-Base interactions energy: -311.419 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.323 local terms energy: -164.005900 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.323 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: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -492.053277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.053277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.053277 (E_RNA) where: Base-Base interactions energy: -323.209 where: short stacking energy: -146.070 Base-Backbone interact. energy: -1.523 local terms energy: -167.322181 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -406.546000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.546000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.546000 (E_RNA) where: Base-Base interactions energy: -255.680 where: short stacking energy: -125.271 Base-Backbone interact. energy: 0.464 local terms energy: -151.329449 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -30.313 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -305.920336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.920336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.920336 (E_RNA) where: Base-Base interactions energy: -188.840 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.554 local terms energy: -116.526543 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -171.107433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.107433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.107433 (E_RNA) where: Base-Base interactions energy: -58.360 where: short stacking energy: -53.330 Base-Backbone interact. energy: 2.145 local terms energy: -114.892551 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -165.719258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.719258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.719258 (E_RNA) where: Base-Base interactions energy: -62.573 where: short stacking energy: -51.710 Base-Backbone interact. energy: -0.346 local terms energy: -102.800338 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -3.944 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.253144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.253144 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.770 local terms energy: -183.134393 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -47.267 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -599.011936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.011936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011936 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -190.947 Base-Backbone interact. energy: -2.121 local terms energy: -198.018517 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -587.980982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.980982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.980982 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -181.716 Base-Backbone interact. energy: -0.951 local terms energy: -188.663835 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.706 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -450.794268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.794268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.794268 (E_RNA) where: Base-Base interactions energy: -302.380 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.921 local terms energy: -147.493275 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -456.190666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.190666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.190666 (E_RNA) where: Base-Base interactions energy: -297.448 where: short stacking energy: -138.511 Base-Backbone interact. energy: -1.061 local terms energy: -157.681595 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -447.635690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.635690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.635690 (E_RNA) where: Base-Base interactions energy: -270.960 where: short stacking energy: -126.862 Base-Backbone interact. energy: -1.713 local terms energy: -174.962708 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -37.410 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -413.361181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.361181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.361181 (E_RNA) where: Base-Base interactions energy: -268.307 where: short stacking energy: -122.272 Base-Backbone interact. energy: 0.053 local terms energy: -145.106504 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -31.397 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -272.869310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.869310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.869310 (E_RNA) where: Base-Base interactions energy: -146.901 where: short stacking energy: -73.092 Base-Backbone interact. energy: -1.039 local terms energy: -124.928674 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -173.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.033222 (E_RNA) where: Base-Base interactions energy: -40.040 where: short stacking energy: -40.046 Base-Backbone interact. energy: -0.235 local terms energy: -132.758880 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.516 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -163.177952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.177952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.177952 (E_RNA) where: Base-Base interactions energy: -70.898 where: short stacking energy: -55.581 Base-Backbone interact. energy: 0.571 local terms energy: -92.851782 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: 7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -619.552454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.552454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.552454 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.277 local terms energy: -188.768219 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -553.234270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.234270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234270 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -172.139 Base-Backbone interact. energy: 1.038 local terms energy: -175.360164 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -578.753257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.753257 (E_RNA) where: Base-Base interactions energy: -393.582 where: short stacking energy: -186.722 Base-Backbone interact. energy: -0.331 local terms energy: -184.840481 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -55.544 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -482.019081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.019081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.019081 (E_RNA) where: Base-Base interactions energy: -317.757 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.164 local terms energy: -164.097897 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -448.167764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.167764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.167764 (E_RNA) where: Base-Base interactions energy: -282.886 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.592 local terms energy: -164.689820 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -449.041637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.041637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.041637 (E_RNA) where: Base-Base interactions energy: -289.936 where: short stacking energy: -148.017 Base-Backbone interact. energy: -1.705 local terms energy: -157.400200 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -36.542 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -413.494817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.494817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.494817 (E_RNA) where: Base-Base interactions energy: -265.868 where: short stacking energy: -125.191 Base-Backbone interact. energy: -1.081 local terms energy: -146.546153 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -312.297876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.297876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.297876 (E_RNA) where: Base-Base interactions energy: -198.969 where: short stacking energy: -91.593 Base-Backbone interact. energy: -0.555 local terms energy: -112.774301 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -15.538 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -185.137310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.137310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.137310 (E_RNA) where: Base-Base interactions energy: -86.712 where: short stacking energy: -68.499 Base-Backbone interact. energy: 2.175 local terms energy: -100.600033 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -3.600 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -174.476085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.476085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.476085 (E_RNA) where: Base-Base interactions energy: -62.205 where: short stacking energy: -48.171 Base-Backbone interact. energy: -0.372 local terms energy: -111.899507 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -606.113599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113599 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.946 local terms energy: -188.785703 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -44.268 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -517.716437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.716437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716437 (E_RNA) where: Base-Base interactions energy: -345.656 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.247 local terms energy: -171.813139 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -567.688701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.688701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688701 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -172.294 Base-Backbone interact. energy: 0.728 local terms energy: -190.420980 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -493.964966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.964966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.964966 (E_RNA) where: Base-Base interactions energy: -320.023 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.859 local terms energy: -173.082779 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -454.042899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.042899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.042899 (E_RNA) where: Base-Base interactions energy: -298.434 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.656 local terms energy: -154.953269 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -35.451 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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -444.172015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.172015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.172015 (E_RNA) where: Base-Base interactions energy: -287.357 where: short stacking energy: -136.005 Base-Backbone interact. energy: 2.248 local terms energy: -159.062873 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -428.835556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.835556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.835556 (E_RNA) where: Base-Base interactions energy: -284.357 where: short stacking energy: -126.699 Base-Backbone interact. energy: 0.370 local terms energy: -144.848822 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -350.662139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.662139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.662139 (E_RNA) where: Base-Base interactions energy: -207.976 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.250 local terms energy: -142.435959 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -19.039 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -175.858000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.858000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.858000 (E_RNA) where: Base-Base interactions energy: -50.540 where: short stacking energy: -50.297 Base-Backbone interact. energy: -0.304 local terms energy: -125.013481 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -164.028163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.028163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.028163 (E_RNA) where: Base-Base interactions energy: -44.990 where: short stacking energy: -42.946 Base-Backbone interact. energy: -0.440 local terms energy: -118.598234 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: 1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -613.582688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.582688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582688 (E_RNA) where: Base-Base interactions energy: -429.823 where: short stacking energy: -168.532 Base-Backbone interact. energy: 0.711 local terms energy: -184.470409 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -573.520679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.520679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520679 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.392 local terms energy: -189.389809 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -522.224900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.224900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224900 (E_RNA) where: Base-Base interactions energy: -345.009 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.086 local terms energy: -177.130600 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -483.514805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.514805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.514805 (E_RNA) where: Base-Base interactions energy: -312.383 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.392 local terms energy: -170.739978 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -480.165423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.165423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.165423 (E_RNA) where: Base-Base interactions energy: -302.885 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.224 local terms energy: -177.056012 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -478.315295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.315295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.315295 (E_RNA) where: Base-Base interactions energy: -312.267 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.178 local terms energy: -165.870825 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -429.540528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.540528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.540528 (E_RNA) where: Base-Base interactions energy: -276.192 where: short stacking energy: -134.528 Base-Backbone interact. energy: 1.104 local terms energy: -154.451908 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -30.956 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -334.519088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.519088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.519088 (E_RNA) where: Base-Base interactions energy: -206.367 where: short stacking energy: -98.024 Base-Backbone interact. energy: -0.371 local terms energy: -127.781445 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -173.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.710137 (E_RNA) where: Base-Base interactions energy: -70.562 where: short stacking energy: -61.940 Base-Backbone interact. energy: 0.729 local terms energy: -103.877694 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -154.531702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.531702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.531702 (E_RNA) where: Base-Base interactions energy: -53.808 where: short stacking energy: -48.907 Base-Backbone interact. energy: 1.997 local terms energy: -102.720908 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.785369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.785369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785369 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.094 local terms energy: -184.605197 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -587.538350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538350 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -190.731 Base-Backbone interact. energy: -0.989 local terms energy: -187.898635 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -512.833178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.833178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.833178 (E_RNA) where: Base-Base interactions energy: -335.373 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.576 local terms energy: -176.883838 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -510.834749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.834749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.834749 (E_RNA) where: Base-Base interactions energy: -334.627 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.450 local terms energy: -175.757874 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -41.761 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -463.173900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.173900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.173900 (E_RNA) where: Base-Base interactions energy: -302.016 where: short stacking energy: -150.278 Base-Backbone interact. energy: -1.314 local terms energy: -159.844218 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -39.447 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -469.280424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.280424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.280424 (E_RNA) where: Base-Base interactions energy: -293.609 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.802 local terms energy: -174.869597 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -420.766403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.766403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.766403 (E_RNA) where: Base-Base interactions energy: -281.803 where: short stacking energy: -128.771 Base-Backbone interact. energy: 2.242 local terms energy: -141.204971 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -366.290607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.290607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.290607 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.729 local terms energy: -136.267619 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -21.366 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -174.106676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.106676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.106676 (E_RNA) where: Base-Base interactions energy: -75.787 where: short stacking energy: -60.127 Base-Backbone interact. energy: 0.192 local terms energy: -98.512151 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: 4.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -165.749079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.749079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.749079 (E_RNA) where: Base-Base interactions energy: -63.996 where: short stacking energy: -55.084 Base-Backbone interact. energy: 0.526 local terms energy: -102.279270 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -16.683 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -630.623000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.623000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.623000 (E_RNA) where: Base-Base interactions energy: -445.539 where: short stacking energy: -184.071 Base-Backbone interact. energy: -1.057 local terms energy: -184.026817 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -45.826 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -567.305186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.305186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.305186 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -180.103 Base-Backbone interact. energy: -1.103 local terms energy: -190.416860 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -499.597485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.597485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.597485 (E_RNA) where: Base-Base interactions energy: -322.736 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.110 local terms energy: -176.751090 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -477.243962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.243962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.243962 (E_RNA) where: Base-Base interactions energy: -305.077 where: short stacking energy: -149.755 Base-Backbone interact. energy: 1.196 local terms energy: -173.362754 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -494.908759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.908759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.908759 (E_RNA) where: Base-Base interactions energy: -335.947 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.785 local terms energy: -158.176457 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -428.039132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.039132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.039132 (E_RNA) where: Base-Base interactions energy: -273.927 where: short stacking energy: -137.755 Base-Backbone interact. energy: -2.363 local terms energy: -151.748933 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -424.358538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.358538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.358538 (E_RNA) where: Base-Base interactions energy: -270.616 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.585 local terms energy: -153.158173 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -373.830412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.830412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.830412 (E_RNA) where: Base-Base interactions energy: -236.788 where: short stacking energy: -108.833 Base-Backbone interact. energy: 1.394 local terms energy: -138.435973 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -12.580 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: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -201.257254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.257254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.257254 (E_RNA) where: Base-Base interactions energy: -82.634 where: short stacking energy: -68.123 Base-Backbone interact. energy: -0.123 local terms energy: -118.500829 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.695 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: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -182.971831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.971831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.971831 (E_RNA) where: Base-Base interactions energy: -82.396 where: short stacking energy: -73.767 Base-Backbone interact. energy: -2.901 local terms energy: -97.674323 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -618.253255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.253255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.253255 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -175.517 Base-Backbone interact. energy: -1.643 local terms energy: -185.900753 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -558.778716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.778716 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -175.491 Base-Backbone interact. energy: -0.324 local terms energy: -182.682012 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -489.151319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.151319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.151319 (E_RNA) where: Base-Base interactions energy: -304.372 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.988 local terms energy: -183.791502 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -489.128450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.128450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.128450 (E_RNA) where: Base-Base interactions energy: -317.942 where: short stacking energy: -170.400 Base-Backbone interact. energy: -1.475 local terms energy: -169.711362 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -463.881844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.881844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.881844 (E_RNA) where: Base-Base interactions energy: -295.463 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.317 local terms energy: -168.102541 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -483.228598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.228598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.228598 (E_RNA) where: Base-Base interactions energy: -332.519 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.542 local terms energy: -150.168047 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -411.198569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.198569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.198569 (E_RNA) where: Base-Base interactions energy: -268.510 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.521 local terms energy: -142.168105 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -398.693576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.693576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.693576 (E_RNA) where: Base-Base interactions energy: -251.029 where: short stacking energy: -113.201 Base-Backbone interact. energy: -0.568 local terms energy: -147.095746 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -181.723822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.723822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.723822 (E_RNA) where: Base-Base interactions energy: -73.652 where: short stacking energy: -56.690 Base-Backbone interact. energy: -1.258 local terms energy: -106.813819 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: 6.606 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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -162.243568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.243568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.243568 (E_RNA) where: Base-Base interactions energy: -45.390 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.808 local terms energy: -116.045603 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -15.306 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -611.927267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.927267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.927267 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.375 local terms energy: -175.400759 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -564.331759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331759 (E_RNA) where: Base-Base interactions energy: -370.291 where: short stacking energy: -163.996 Base-Backbone interact. energy: -1.455 local terms energy: -192.586167 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -51.251 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: 425 Temperature: 1.000000 Total energy: -521.772047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.772047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.772047 (E_RNA) where: Base-Base interactions energy: -343.353 where: short stacking energy: -171.666 Base-Backbone interact. energy: 0.138 local terms energy: -178.556602 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -458.212856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.212856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.212856 (E_RNA) where: Base-Base interactions energy: -295.145 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.560 local terms energy: -162.507895 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -460.454240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.454240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.454240 (E_RNA) where: Base-Base interactions energy: -298.711 where: short stacking energy: -152.030 Base-Backbone interact. energy: 0.026 local terms energy: -161.768949 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -471.373410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.373410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.373410 (E_RNA) where: Base-Base interactions energy: -304.538 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.182 local terms energy: -166.653160 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -423.597188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.597188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.597188 (E_RNA) where: Base-Base interactions energy: -279.903 where: short stacking energy: -122.363 Base-Backbone interact. energy: 0.164 local terms energy: -143.858669 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -428.516904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.516904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.516904 (E_RNA) where: Base-Base interactions energy: -273.834 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.645 local terms energy: -154.037518 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -179.821492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.821492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.821492 (E_RNA) where: Base-Base interactions energy: -65.575 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.392 local terms energy: -113.854477 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -165.961644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.961644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.961644 (E_RNA) where: Base-Base interactions energy: -60.323 where: short stacking energy: -57.739 Base-Backbone interact. energy: 2.299 local terms energy: -107.937154 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -610.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.698537 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -167.077 Base-Backbone interact. energy: 0.210 local terms energy: -182.068786 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -530.825588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.825588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.825588 (E_RNA) where: Base-Base interactions energy: -364.617 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.909 local terms energy: -165.299571 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -510.142026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.142026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.142026 (E_RNA) where: Base-Base interactions energy: -318.078 where: short stacking energy: -164.887 Base-Backbone interact. energy: -1.634 local terms energy: -190.430429 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -471.278994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.278994 (E_RNA) where: Base-Base interactions energy: -308.187 where: short stacking energy: -158.579 Base-Backbone interact. energy: 0.787 local terms energy: -163.878939 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -471.263644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.263644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.263644 (E_RNA) where: Base-Base interactions energy: -308.460 where: short stacking energy: -143.582 Base-Backbone interact. energy: 1.075 local terms energy: -163.878577 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -438.873183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.873183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.873183 (E_RNA) where: Base-Base interactions energy: -302.467 where: short stacking energy: -134.661 Base-Backbone interact. energy: 0.968 local terms energy: -137.374158 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -32.511 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -433.107048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.107048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.107048 (E_RNA) where: Base-Base interactions energy: -284.951 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.325 local terms energy: -147.830619 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -33.908 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: 426 Temperature: 1.250000 Total energy: -402.241985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.241985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.241985 (E_RNA) where: Base-Base interactions energy: -280.093 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.323 local terms energy: -121.825188 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -20.900 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -175.705129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.705129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.705129 (E_RNA) where: Base-Base interactions energy: -70.753 where: short stacking energy: -61.765 Base-Backbone interact. energy: -0.544 local terms energy: -104.408092 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: 2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -172.145445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.145445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.145445 (E_RNA) where: Base-Base interactions energy: -79.168 where: short stacking energy: -75.646 Base-Backbone interact. energy: -0.081 local terms energy: -92.896981 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -617.148503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.148503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.148503 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -170.602 Base-Backbone interact. energy: -2.089 local terms energy: -187.945868 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -535.815087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.815087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.815087 (E_RNA) where: Base-Base interactions energy: -351.421 where: short stacking energy: -157.593 Base-Backbone interact. energy: -2.815 local terms energy: -181.578305 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -513.703432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.703432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.703432 (E_RNA) where: Base-Base interactions energy: -334.298 where: short stacking energy: -162.912 Base-Backbone interact. energy: -1.512 local terms energy: -177.893859 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -481.523967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.523967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.523967 (E_RNA) where: Base-Base interactions energy: -310.395 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.393 local terms energy: -170.735048 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -462.716373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.716373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.716373 (E_RNA) where: Base-Base interactions energy: -295.426 where: short stacking energy: -139.507 Base-Backbone interact. energy: 0.205 local terms energy: -167.495205 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -440.498748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.498748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.498748 (E_RNA) where: Base-Base interactions energy: -292.219 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.294 local terms energy: -147.985907 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -417.023435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.023435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.023435 (E_RNA) where: Base-Base interactions energy: -275.331 where: short stacking energy: -128.896 Base-Backbone interact. energy: 0.533 local terms energy: -142.226202 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -360.607490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.607490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.607490 (E_RNA) where: Base-Base interactions energy: -223.860 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.253 local terms energy: -136.494740 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -171.205460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.205460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.205460 (E_RNA) where: Base-Base interactions energy: -51.555 where: short stacking energy: -51.555 Base-Backbone interact. energy: -0.053 local terms energy: -119.598148 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -158.057185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.057185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.057185 (E_RNA) where: Base-Base interactions energy: -52.357 where: short stacking energy: -48.322 Base-Backbone interact. energy: -1.451 local terms energy: -104.249166 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -18.709 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -613.407347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.407347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.407347 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -178.211 Base-Backbone interact. energy: -2.393 local terms energy: -190.326869 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -548.672586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.672586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672586 (E_RNA) where: Base-Base interactions energy: -364.401 where: short stacking energy: -172.909 Base-Backbone interact. energy: -1.134 local terms energy: -183.137990 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -511.281680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.281680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.281680 (E_RNA) where: Base-Base interactions energy: -339.140 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.443 local terms energy: -171.698682 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -45.934 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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -498.503809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.503809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.503809 (E_RNA) where: Base-Base interactions energy: -330.955 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.419 local terms energy: -167.130128 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -44.485 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: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -482.841900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.841900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.841900 (E_RNA) where: Base-Base interactions energy: -305.105 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.948 local terms energy: -176.788748 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -405.977041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.977041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.977041 (E_RNA) where: Base-Base interactions energy: -261.216 where: short stacking energy: -116.518 Base-Backbone interact. energy: -2.267 local terms energy: -142.494571 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -417.333449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.333449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.333449 (E_RNA) where: Base-Base interactions energy: -279.999 where: short stacking energy: -129.511 Base-Backbone interact. energy: -0.435 local terms energy: -136.899461 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -356.214367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.214367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.214367 (E_RNA) where: Base-Base interactions energy: -248.178 where: short stacking energy: -114.579 Base-Backbone interact. energy: 0.184 local terms energy: -108.220616 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -174.633710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.633710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.633710 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -62.299 Base-Backbone interact. energy: -0.116 local terms energy: -111.672325 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -175.151116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.151116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.151116 (E_RNA) where: Base-Base interactions energy: -57.618 where: short stacking energy: -55.320 Base-Backbone interact. energy: -0.134 local terms energy: -117.398781 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -610.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.672548 (E_RNA) where: Base-Base interactions energy: -441.219 where: short stacking energy: -166.450 Base-Backbone interact. energy: 1.544 local terms energy: -170.997758 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -544.010599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.010599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.010599 (E_RNA) where: Base-Base interactions energy: -359.312 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.781 local terms energy: -183.918051 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -516.630457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.630457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.630457 (E_RNA) where: Base-Base interactions energy: -340.660 where: short stacking energy: -168.021 Base-Backbone interact. energy: -1.286 local terms energy: -174.685041 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -476.387454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.387454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.387454 (E_RNA) where: Base-Base interactions energy: -312.775 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.743 local terms energy: -162.869337 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -478.412202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.412202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.412202 (E_RNA) where: Base-Base interactions energy: -302.479 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.864 local terms energy: -175.068575 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -424.072940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.072940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.072940 (E_RNA) where: Base-Base interactions energy: -276.101 where: short stacking energy: -123.317 Base-Backbone interact. energy: 0.093 local terms energy: -148.065335 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -406.553404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.553404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.553404 (E_RNA) where: Base-Base interactions energy: -250.676 where: short stacking energy: -118.096 Base-Backbone interact. energy: -1.091 local terms energy: -154.786173 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -412.404846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.404846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.404846 (E_RNA) where: Base-Base interactions energy: -285.441 where: short stacking energy: -121.949 Base-Backbone interact. energy: -0.804 local terms energy: -126.159761 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -182.520202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.520202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.520202 (E_RNA) where: Base-Base interactions energy: -71.590 where: short stacking energy: -63.320 Base-Backbone interact. energy: -0.642 local terms energy: -110.287769 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -163.851099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.851099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.851099 (E_RNA) where: Base-Base interactions energy: -45.424 where: short stacking energy: -33.578 Base-Backbone interact. energy: -0.905 local terms energy: -117.522752 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -624.667413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.667413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.667413 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -177.396 Base-Backbone interact. energy: 0.308 local terms energy: -198.305471 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -538.427317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427317 (E_RNA) where: Base-Base interactions energy: -356.867 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.168 local terms energy: -181.391521 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -486.213787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.213787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.213787 (E_RNA) where: Base-Base interactions energy: -313.724 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.374 local terms energy: -172.115603 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -26.664 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: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -510.194107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.194107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.194107 (E_RNA) where: Base-Base interactions energy: -318.004 where: short stacking energy: -174.098 Base-Backbone interact. energy: -0.104 local terms energy: -192.086253 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -52.259 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -471.291315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.291315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291315 (E_RNA) where: Base-Base interactions energy: -304.271 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.359 local terms energy: -166.661705 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -423.793635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.793635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.793635 (E_RNA) where: Base-Base interactions energy: -279.588 where: short stacking energy: -136.949 Base-Backbone interact. energy: -1.239 local terms energy: -142.966692 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -31.487 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -420.692318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.692318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.692318 (E_RNA) where: Base-Base interactions energy: -270.778 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.328 local terms energy: -149.585679 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -404.432852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.432852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.432852 (E_RNA) where: Base-Base interactions energy: -256.107 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.091 local terms energy: -148.234807 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -181.139751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.139751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.139751 (E_RNA) where: Base-Base interactions energy: -70.211 where: short stacking energy: -67.209 Base-Backbone interact. energy: 1.410 local terms energy: -112.339286 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -164.782431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.782431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.782431 (E_RNA) where: Base-Base interactions energy: -50.248 where: short stacking energy: -48.410 Base-Backbone interact. energy: -0.647 local terms energy: -113.887884 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -5.872 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: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -630.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.026548 (E_RNA) where: Base-Base interactions energy: -442.432 where: short stacking energy: -174.698 Base-Backbone interact. energy: 0.733 local terms energy: -188.327698 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -536.024533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.024533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.024533 (E_RNA) where: Base-Base interactions energy: -361.307 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.783 local terms energy: -173.934374 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -485.085496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.085496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.085496 (E_RNA) where: Base-Base interactions energy: -316.650 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.760 local terms energy: -167.675591 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -529.071299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.071299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.071299 (E_RNA) where: Base-Base interactions energy: -338.588 where: short stacking energy: -171.453 Base-Backbone interact. energy: -1.037 local terms energy: -189.446178 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -467.000861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.000861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.000861 (E_RNA) where: Base-Base interactions energy: -302.417 where: short stacking energy: -146.334 Base-Backbone interact. energy: -1.403 local terms energy: -163.181361 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -456.573823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.573823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.573823 (E_RNA) where: Base-Base interactions energy: -313.588 where: short stacking energy: -121.051 Base-Backbone interact. energy: 0.010 local terms energy: -142.995683 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -434.430709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.430709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.430709 (E_RNA) where: Base-Base interactions energy: -273.950 where: short stacking energy: -131.222 Base-Backbone interact. energy: 0.796 local terms energy: -161.276277 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -29.071 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -433.359066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.359066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.359066 (E_RNA) where: Base-Base interactions energy: -292.838 where: short stacking energy: -140.330 Base-Backbone interact. energy: -1.402 local terms energy: -139.119411 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -179.328389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.328389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.328389 (E_RNA) where: Base-Base interactions energy: -73.384 where: short stacking energy: -65.306 Base-Backbone interact. energy: -0.489 local terms energy: -105.455692 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -16.522 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -174.755279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.755279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.755279 (E_RNA) where: Base-Base interactions energy: -88.330 where: short stacking energy: -56.208 Base-Backbone interact. energy: -1.367 local terms energy: -85.058325 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -1.865 tors. eta vs tors. theta energy: 4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -631.738234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.738234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.738234 (E_RNA) where: Base-Base interactions energy: -439.585 where: short stacking energy: -183.715 Base-Backbone interact. energy: -0.147 local terms energy: -192.005421 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -549.057256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057256 (E_RNA) where: Base-Base interactions energy: -374.431 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.833 local terms energy: -173.793302 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -521.618287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.618287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.618287 (E_RNA) where: Base-Base interactions energy: -349.747 where: short stacking energy: -179.449 Base-Backbone interact. energy: 0.873 local terms energy: -172.743519 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -469.094049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.094049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.094049 (E_RNA) where: Base-Base interactions energy: -297.246 where: short stacking energy: -140.596 Base-Backbone interact. energy: -0.751 local terms energy: -171.098002 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -477.266933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.266933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.266933 (E_RNA) where: Base-Base interactions energy: -301.389 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.103 local terms energy: -175.774646 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -40.439 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: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -413.045586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.045586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.045586 (E_RNA) where: Base-Base interactions energy: -261.019 where: short stacking energy: -117.072 Base-Backbone interact. energy: 2.266 local terms energy: -154.292615 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -453.055035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.055035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.055035 (E_RNA) where: Base-Base interactions energy: -295.306 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.826 local terms energy: -156.922535 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -399.860652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.860652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.860652 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -126.375 Base-Backbone interact. energy: -0.549 local terms energy: -140.792198 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -183.800428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.800428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.800428 (E_RNA) where: Base-Base interactions energy: -67.889 where: short stacking energy: -67.505 Base-Backbone interact. energy: 0.447 local terms energy: -116.358142 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -7.639 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -156.114448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.114448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.114448 (E_RNA) where: Base-Base interactions energy: -58.295 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.250 local terms energy: -97.569990 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: 10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -618.176648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.176648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.176648 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -188.851 Base-Backbone interact. energy: -1.306 local terms energy: -180.584508 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -552.148229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.148229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.148229 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -177.857 Base-Backbone interact. energy: -0.336 local terms energy: -191.351174 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -501.087937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.087937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.087937 (E_RNA) where: Base-Base interactions energy: -325.881 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.306 local terms energy: -174.901159 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -489.231868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.231868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.231868 (E_RNA) where: Base-Base interactions energy: -327.891 where: short stacking energy: -156.771 Base-Backbone interact. energy: -0.232 local terms energy: -161.109124 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -470.361503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.361503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.361503 (E_RNA) where: Base-Base interactions energy: -300.464 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.447 local terms energy: -169.450934 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -439.366852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.366852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.366852 (E_RNA) where: Base-Base interactions energy: -286.293 where: short stacking energy: -127.945 Base-Backbone interact. energy: 0.331 local terms energy: -153.404817 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -416.123150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.123150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.123150 (E_RNA) where: Base-Base interactions energy: -273.952 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.281 local terms energy: -141.890324 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -25.996 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -411.033780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.033780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.033780 (E_RNA) where: Base-Base interactions energy: -273.682 where: short stacking energy: -125.465 Base-Backbone interact. energy: 0.388 local terms energy: -137.739852 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -165.912777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.912777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.912777 (E_RNA) where: Base-Base interactions energy: -52.082 where: short stacking energy: -49.365 Base-Backbone interact. energy: 0.073 local terms energy: -113.904095 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -172.716183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.716183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.716183 (E_RNA) where: Base-Base interactions energy: -62.806 where: short stacking energy: -45.202 Base-Backbone interact. energy: -0.648 local terms energy: -109.262158 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: 2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -625.769012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.769012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.769012 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -183.316 Base-Backbone interact. energy: -1.283 local terms energy: -183.681871 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -542.566499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.566499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.566499 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.227 local terms energy: -177.164356 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -515.682237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.682237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682237 (E_RNA) where: Base-Base interactions energy: -341.651 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.366 local terms energy: -173.665163 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -480.469837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.469837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.469837 (E_RNA) where: Base-Base interactions energy: -307.875 where: short stacking energy: -146.051 Base-Backbone interact. energy: 0.648 local terms energy: -173.242932 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -469.794141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.794141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.794141 (E_RNA) where: Base-Base interactions energy: -303.775 where: short stacking energy: -153.841 Base-Backbone interact. energy: 0.255 local terms energy: -166.274380 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -445.418100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.418100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.418100 (E_RNA) where: Base-Base interactions energy: -282.533 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.113 local terms energy: -162.771882 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -441.986365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.986365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.986365 (E_RNA) where: Base-Base interactions energy: -301.311 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.619 local terms energy: -140.056143 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -391.810953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.810953 (E_RNA) where: Base-Base interactions energy: -252.683 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.653 local terms energy: -138.474769 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -160.131618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.131618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.131618 (E_RNA) where: Base-Base interactions energy: -57.329 where: short stacking energy: -56.959 Base-Backbone interact. energy: -0.541 local terms energy: -102.262392 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -159.223626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.223626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.223626 (E_RNA) where: Base-Base interactions energy: -67.998 where: short stacking energy: -65.565 Base-Backbone interact. energy: 1.541 local terms energy: -92.767342 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.119821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.119821 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -164.882 Base-Backbone interact. energy: -2.072 local terms energy: -193.573372 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -507.695483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.695483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695483 (E_RNA) where: Base-Base interactions energy: -331.893 where: short stacking energy: -147.195 Base-Backbone interact. energy: 0.189 local terms energy: -175.991059 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -40.646 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -522.431285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.431285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.431285 (E_RNA) where: Base-Base interactions energy: -340.418 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.315 local terms energy: -181.697944 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -503.552538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.552538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.552538 (E_RNA) where: Base-Base interactions energy: -324.992 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.003 local terms energy: -178.557879 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -49.118 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -462.625551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.625551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.625551 (E_RNA) where: Base-Base interactions energy: -284.331 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.883 local terms energy: -177.411550 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -445.327786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.327786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.327786 (E_RNA) where: Base-Base interactions energy: -293.186 where: short stacking energy: -136.940 Base-Backbone interact. energy: -1.906 local terms energy: -150.235023 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -428.680818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.680818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.680818 (E_RNA) where: Base-Base interactions energy: -291.403 where: short stacking energy: -131.504 Base-Backbone interact. energy: -0.185 local terms energy: -137.093295 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -33.824 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -401.133992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.133992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.133992 (E_RNA) where: Base-Base interactions energy: -246.747 where: short stacking energy: -126.978 Base-Backbone interact. energy: -0.933 local terms energy: -153.454780 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -175.097082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.097082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.097082 (E_RNA) where: Base-Base interactions energy: -62.131 where: short stacking energy: -45.526 Base-Backbone interact. energy: 0.445 local terms energy: -113.411649 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -160.826199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.826199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.826199 (E_RNA) where: Base-Base interactions energy: -61.247 where: short stacking energy: -51.872 Base-Backbone interact. energy: 2.631 local terms energy: -102.210228 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -5.763 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -605.178507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.178507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.178507 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -163.675 Base-Backbone interact. energy: -1.147 local terms energy: -188.546155 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -508.446937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.446937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.446937 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.306 local terms energy: -180.555748 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -521.563394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.563394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.563394 (E_RNA) where: Base-Base interactions energy: -354.003 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.360 local terms energy: -167.200917 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -38.716 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -481.947723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.947723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947723 (E_RNA) where: Base-Base interactions energy: -313.749 where: short stacking energy: -153.804 Base-Backbone interact. energy: -1.421 local terms energy: -166.777843 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -454.965313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.965313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.965313 (E_RNA) where: Base-Base interactions energy: -290.954 where: short stacking energy: -145.204 Base-Backbone interact. energy: -2.165 local terms energy: -161.846124 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -431.001389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.001389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.001389 (E_RNA) where: Base-Base interactions energy: -272.238 where: short stacking energy: -113.572 Base-Backbone interact. energy: -1.012 local terms energy: -157.751702 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -410.563916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.563916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.563916 (E_RNA) where: Base-Base interactions energy: -256.466 where: short stacking energy: -122.416 Base-Backbone interact. energy: -1.501 local terms energy: -152.597027 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -406.249047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.249047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.249047 (E_RNA) where: Base-Base interactions energy: -266.224 where: short stacking energy: -111.080 Base-Backbone interact. energy: 1.814 local terms energy: -141.839444 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -180.842326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.842326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.842326 (E_RNA) where: Base-Base interactions energy: -70.422 where: short stacking energy: -60.650 Base-Backbone interact. energy: -0.946 local terms energy: -109.474410 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -180.596876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.596876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.596876 (E_RNA) where: Base-Base interactions energy: -73.132 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.407 local terms energy: -107.057906 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -622.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.706149 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -173.240 Base-Backbone interact. energy: -1.105 local terms energy: -180.836377 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -546.652274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652274 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -177.785 Base-Backbone interact. energy: -0.946 local terms energy: -177.767088 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -497.346885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.346885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346885 (E_RNA) where: Base-Base interactions energy: -331.502 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.689 local terms energy: -165.156272 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -504.838526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.838526 (E_RNA) where: Base-Base interactions energy: -319.132 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.165 local terms energy: -185.541364 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -454.267760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.267760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.267760 (E_RNA) where: Base-Base interactions energy: -272.997 where: short stacking energy: -138.700 Base-Backbone interact. energy: -0.392 local terms energy: -180.878326 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -432.255233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.255233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.255233 (E_RNA) where: Base-Base interactions energy: -278.173 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.342 local terms energy: -153.739886 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -414.396412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.396412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.396412 (E_RNA) where: Base-Base interactions energy: -279.190 where: short stacking energy: -127.217 Base-Backbone interact. energy: 0.596 local terms energy: -135.802328 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -424.022006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.022006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.022006 (E_RNA) where: Base-Base interactions energy: -288.313 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.882 local terms energy: -134.826309 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -173.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.290098 (E_RNA) where: Base-Base interactions energy: -57.336 where: short stacking energy: -54.307 Base-Backbone interact. energy: 1.720 local terms energy: -117.673308 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -180.772185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.772185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.772185 (E_RNA) where: Base-Base interactions energy: -80.550 where: short stacking energy: -48.334 Base-Backbone interact. energy: -1.685 local terms energy: -98.537124 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.886 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -620.077810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.077810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.077810 (E_RNA) where: Base-Base interactions energy: -453.256 where: short stacking energy: -175.395 Base-Backbone interact. energy: -1.363 local terms energy: -165.458674 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -539.193644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.193644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193644 (E_RNA) where: Base-Base interactions energy: -363.255 where: short stacking energy: -183.376 Base-Backbone interact. energy: -0.119 local terms energy: -175.819462 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -505.738533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.738533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.738533 (E_RNA) where: Base-Base interactions energy: -324.371 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.697 local terms energy: -180.670863 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -43.518 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: 438 Temperature: 1.050000 Total energy: -484.084529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.084529 (E_RNA) where: Base-Base interactions energy: -324.913 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.042 local terms energy: -159.128645 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -31.095 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: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -479.887164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.887164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.887164 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -150.707 Base-Backbone interact. energy: 2.375 local terms energy: -172.511387 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -436.668057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.668057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.668057 (E_RNA) where: Base-Base interactions energy: -277.498 where: short stacking energy: -129.247 Base-Backbone interact. energy: 0.692 local terms energy: -159.861622 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -432.060123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.060123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.060123 (E_RNA) where: Base-Base interactions energy: -279.930 where: short stacking energy: -125.186 Base-Backbone interact. energy: -0.397 local terms energy: -151.732890 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -391.128242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.128242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.128242 (E_RNA) where: Base-Base interactions energy: -266.299 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.473 local terms energy: -124.356187 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -201.831202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.831202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.831202 (E_RNA) where: Base-Base interactions energy: -87.534 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.709 local terms energy: -113.587548 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -166.608346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.608346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.608346 (E_RNA) where: Base-Base interactions energy: -60.557 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.703 local terms energy: -105.347753 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: 2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -623.771944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.771944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.771944 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.872 local terms energy: -175.676995 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -538.121550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.121550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.121550 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.678 local terms energy: -171.837367 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -516.872522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.872522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872522 (E_RNA) where: Base-Base interactions energy: -333.052 where: short stacking energy: -178.115 Base-Backbone interact. energy: -1.892 local terms energy: -181.928842 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -45.518 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: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -515.749159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.749159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.749159 (E_RNA) where: Base-Base interactions energy: -344.634 where: short stacking energy: -169.622 Base-Backbone interact. energy: 1.213 local terms energy: -172.328062 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -486.654743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.654743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.654743 (E_RNA) where: Base-Base interactions energy: -328.119 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.621 local terms energy: -157.915053 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -453.638755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.638755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.638755 (E_RNA) where: Base-Base interactions energy: -299.743 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.338 local terms energy: -153.557921 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -411.801076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.801076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.801076 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.089 local terms energy: -152.463830 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -407.207453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.207453 (E_RNA) where: Base-Base interactions energy: -278.951 where: short stacking energy: -121.651 Base-Backbone interact. energy: -1.198 local terms energy: -127.058893 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -188.883925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.883925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.883925 (E_RNA) where: Base-Base interactions energy: -85.826 where: short stacking energy: -60.654 Base-Backbone interact. energy: 1.171 local terms energy: -104.229604 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.150 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -161.294694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.294694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.294694 (E_RNA) where: Base-Base interactions energy: -49.963 where: short stacking energy: -40.405 Base-Backbone interact. energy: -0.794 local terms energy: -110.537492 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: 7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -630.178193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.178193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.178193 (E_RNA) where: Base-Base interactions energy: -445.525 where: short stacking energy: -167.106 Base-Backbone interact. energy: -1.675 local terms energy: -182.978790 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -546.145592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.145592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.145592 (E_RNA) where: Base-Base interactions energy: -362.054 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.648 local terms energy: -183.443190 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -531.684439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684439 (E_RNA) where: Base-Base interactions energy: -352.214 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.365 local terms energy: -179.105750 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -49.405 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -482.842175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.842175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.842175 (E_RNA) where: Base-Base interactions energy: -309.009 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.350 local terms energy: -173.483504 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -470.515482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.515482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.515482 (E_RNA) where: Base-Base interactions energy: -312.135 where: short stacking energy: -147.136 Base-Backbone interact. energy: -1.151 local terms energy: -157.229199 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -445.857373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.857373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.857373 (E_RNA) where: Base-Base interactions energy: -291.152 where: short stacking energy: -132.928 Base-Backbone interact. energy: 1.697 local terms energy: -156.402353 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -415.272725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.272725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.272725 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -124.644 Base-Backbone interact. energy: -0.143 local terms energy: -152.442560 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -410.389337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.389337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.389337 (E_RNA) where: Base-Base interactions energy: -262.364 where: short stacking energy: -135.947 Base-Backbone interact. energy: 4.920 local terms energy: -152.945620 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -34.974 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -178.364409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.364409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.364409 (E_RNA) where: Base-Base interactions energy: -66.170 where: short stacking energy: -57.388 Base-Backbone interact. energy: -0.077 local terms energy: -112.118340 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -180.367255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.367255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.367255 (E_RNA) where: Base-Base interactions energy: -73.655 where: short stacking energy: -56.103 Base-Backbone interact. energy: -0.690 local terms energy: -106.022163 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -624.884543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.884543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884543 (E_RNA) where: Base-Base interactions energy: -448.309 where: short stacking energy: -176.956 Base-Backbone interact. energy: -1.855 local terms energy: -174.720815 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -26.795 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -540.057992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.057992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.057992 (E_RNA) where: Base-Base interactions energy: -348.144 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.063 local terms energy: -191.851424 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -49.191 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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -551.310772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.310772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310772 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.346 local terms energy: -178.686600 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -46.239 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -475.301808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.301808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301808 (E_RNA) where: Base-Base interactions energy: -308.925 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.134 local terms energy: -166.242513 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -467.918981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.918981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.918981 (E_RNA) where: Base-Base interactions energy: -294.986 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.181 local terms energy: -172.751099 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -434.982263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.982263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.982263 (E_RNA) where: Base-Base interactions energy: -297.916 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.293 local terms energy: -136.773740 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -442.196110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.196110 (E_RNA) where: Base-Base interactions energy: -297.503 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.505 local terms energy: -144.188824 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -401.004435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.004435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.004435 (E_RNA) where: Base-Base interactions energy: -256.357 where: short stacking energy: -125.032 Base-Backbone interact. energy: -0.270 local terms energy: -144.376843 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -168.946011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.946011 (E_RNA) where: Base-Base interactions energy: -57.059 where: short stacking energy: -56.809 Base-Backbone interact. energy: 0.234 local terms energy: -112.120599 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -172.355820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.355820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.355820 (E_RNA) where: Base-Base interactions energy: -73.802 where: short stacking energy: -45.561 Base-Backbone interact. energy: 0.772 local terms energy: -99.326028 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -636.682317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.682317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.682317 (E_RNA) where: Base-Base interactions energy: -458.939 where: short stacking energy: -171.877 Base-Backbone interact. energy: -1.274 local terms energy: -176.468976 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -43.857 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -550.090489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.090489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.090489 (E_RNA) where: Base-Base interactions energy: -377.026 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.273 local terms energy: -172.791597 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -46.137 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: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -528.937681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937681 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -186.459 Base-Backbone interact. energy: -0.077 local terms energy: -158.843590 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -484.244417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.244417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.244417 (E_RNA) where: Base-Base interactions energy: -319.614 where: short stacking energy: -151.560 Base-Backbone interact. energy: -1.092 local terms energy: -163.537609 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -37.477 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -450.072157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.072157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.072157 (E_RNA) where: Base-Base interactions energy: -286.158 where: short stacking energy: -135.313 Base-Backbone interact. energy: -1.487 local terms energy: -162.426812 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -36.820 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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -437.692503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.692503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.692503 (E_RNA) where: Base-Base interactions energy: -290.766 where: short stacking energy: -126.439 Base-Backbone interact. energy: -1.273 local terms energy: -145.653424 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -407.511528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.511528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.511528 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -127.275 Base-Backbone interact. energy: 0.352 local terms energy: -151.356525 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -418.743253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.743253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.743253 (E_RNA) where: Base-Base interactions energy: -265.961 where: short stacking energy: -113.888 Base-Backbone interact. energy: -0.593 local terms energy: -152.188675 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -168.568442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.568442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.568442 (E_RNA) where: Base-Base interactions energy: -72.192 where: short stacking energy: -64.310 Base-Backbone interact. energy: -2.070 local terms energy: -94.306302 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: 3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -155.835434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.835434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.835434 (E_RNA) where: Base-Base interactions energy: -56.704 where: short stacking energy: -43.788 Base-Backbone interact. energy: -0.816 local terms energy: -98.315169 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: 7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -637.926745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.926745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.926745 (E_RNA) where: Base-Base interactions energy: -454.351 where: short stacking energy: -175.368 Base-Backbone interact. energy: 0.802 local terms energy: -184.377284 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.388 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -561.805619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805619 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.619 local terms energy: -194.878075 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -48.721 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -517.391281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.391281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.391281 (E_RNA) where: Base-Base interactions energy: -332.270 where: short stacking energy: -162.197 Base-Backbone interact. energy: 0.217 local terms energy: -185.338319 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -495.594641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.594641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.594641 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.653 local terms energy: -167.477087 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -467.747790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.747790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.747790 (E_RNA) where: Base-Base interactions energy: -296.941 where: short stacking energy: -139.812 Base-Backbone interact. energy: -1.622 local terms energy: -169.184694 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -455.643181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.643181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.643181 (E_RNA) where: Base-Base interactions energy: -306.096 where: short stacking energy: -131.636 Base-Backbone interact. energy: -1.497 local terms energy: -148.050754 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -415.438544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.438544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.438544 (E_RNA) where: Base-Base interactions energy: -272.778 where: short stacking energy: -133.570 Base-Backbone interact. energy: 0.158 local terms energy: -142.818609 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -31.760 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: 443 Temperature: 1.250000 Total energy: -414.158175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.158175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.158175 (E_RNA) where: Base-Base interactions energy: -270.566 where: short stacking energy: -109.293 Base-Backbone interact. energy: -1.164 local terms energy: -142.427696 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -180.595739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.595739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.595739 (E_RNA) where: Base-Base interactions energy: -68.388 where: short stacking energy: -59.078 Base-Backbone interact. energy: 3.488 local terms energy: -115.695992 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -157.999594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.999594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.999594 (E_RNA) where: Base-Base interactions energy: -62.270 where: short stacking energy: -61.564 Base-Backbone interact. energy: 1.519 local terms energy: -97.248266 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -619.605651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.605651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.605651 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.144 local terms energy: -184.310135 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -545.094066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.094066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.094066 (E_RNA) where: Base-Base interactions energy: -367.062 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.497 local terms energy: -177.534999 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -514.514981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.514981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.514981 (E_RNA) where: Base-Base interactions energy: -323.429 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.295 local terms energy: -190.790463 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -498.181677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.181677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181677 (E_RNA) where: Base-Base interactions energy: -327.868 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.216 local terms energy: -170.098234 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -471.798718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.798718 (E_RNA) where: Base-Base interactions energy: -306.240 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.225 local terms energy: -165.334217 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -47.855 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: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -424.630152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.630152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.630152 (E_RNA) where: Base-Base interactions energy: -279.053 where: short stacking energy: -111.549 Base-Backbone interact. energy: -2.155 local terms energy: -143.422085 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -409.662099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.662099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.662099 (E_RNA) where: Base-Base interactions energy: -265.817 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.338 local terms energy: -143.507238 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -438.738063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.738063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.738063 (E_RNA) where: Base-Base interactions energy: -280.074 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.181 local terms energy: -158.483280 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -163.741146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.741146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.741146 (E_RNA) where: Base-Base interactions energy: -49.976 where: short stacking energy: -49.558 Base-Backbone interact. energy: -0.590 local terms energy: -113.174651 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: 3.920 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -157.380498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.380498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.380498 (E_RNA) where: Base-Base interactions energy: -43.772 where: short stacking energy: -26.102 Base-Backbone interact. energy: -0.422 local terms energy: -113.187226 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -23.632 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -632.035039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.035039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.035039 (E_RNA) where: Base-Base interactions energy: -440.678 where: short stacking energy: -162.349 Base-Backbone interact. energy: -3.213 local terms energy: -188.144171 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -560.056735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.056735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056735 (E_RNA) where: Base-Base interactions energy: -367.893 where: short stacking energy: -180.340 Base-Backbone interact. energy: -2.073 local terms energy: -190.090811 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -521.723726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.723726 (E_RNA) where: Base-Base interactions energy: -344.516 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.252 local terms energy: -176.955277 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -522.362256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.362256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.362256 (E_RNA) where: Base-Base interactions energy: -363.980 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.884 local terms energy: -157.498036 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -481.813319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.813319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.813319 (E_RNA) where: Base-Base interactions energy: -312.900 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.052 local terms energy: -168.860737 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -436.155319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.155319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.155319 (E_RNA) where: Base-Base interactions energy: -275.877 where: short stacking energy: -129.189 Base-Backbone interact. energy: 0.356 local terms energy: -160.634284 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -415.340006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.340006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.340006 (E_RNA) where: Base-Base interactions energy: -251.473 where: short stacking energy: -114.892 Base-Backbone interact. energy: 0.743 local terms energy: -164.610045 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -438.952127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.952127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.952127 (E_RNA) where: Base-Base interactions energy: -290.727 where: short stacking energy: -124.325 Base-Backbone interact. energy: -0.219 local terms energy: -148.005981 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -170.295565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.295565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.295565 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -47.846 Base-Backbone interact. energy: -0.025 local terms energy: -104.877992 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -5.173 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: 445 Temperature: 1.350000 Total energy: -164.587482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.587482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.587482 (E_RNA) where: Base-Base interactions energy: -71.393 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.523 local terms energy: -92.670953 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -628.013965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.013965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.013965 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -162.164 Base-Backbone interact. energy: 0.213 local terms energy: -183.210354 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -25.622 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -570.622881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622881 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -171.013 Base-Backbone interact. energy: -1.256 local terms energy: -182.395833 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -521.599054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.599054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.599054 (E_RNA) where: Base-Base interactions energy: -355.549 where: short stacking energy: -160.172 Base-Backbone interact. energy: -1.625 local terms energy: -164.424816 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -494.970920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.970920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.970920 (E_RNA) where: Base-Base interactions energy: -313.546 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.272 local terms energy: -181.153454 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -468.612675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.612675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.612675 (E_RNA) where: Base-Base interactions energy: -306.688 where: short stacking energy: -150.838 Base-Backbone interact. energy: -0.090 local terms energy: -161.834112 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -429.056483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.056483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.056483 (E_RNA) where: Base-Base interactions energy: -265.324 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.675 local terms energy: -163.057944 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -39.841 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -407.980612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.980612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.980612 (E_RNA) where: Base-Base interactions energy: -267.177 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.149 local terms energy: -140.654023 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -426.250124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.250124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.250124 (E_RNA) where: Base-Base interactions energy: -287.488 where: short stacking energy: -125.539 Base-Backbone interact. energy: 4.137 local terms energy: -142.898723 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -163.731807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.731807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.731807 (E_RNA) where: Base-Base interactions energy: -44.664 where: short stacking energy: -44.521 Base-Backbone interact. energy: -0.562 local terms energy: -118.505684 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -180.296791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.296791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.296791 (E_RNA) where: Base-Base interactions energy: -78.408 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.406 local terms energy: -101.482309 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -627.169633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.169633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.169633 (E_RNA) where: Base-Base interactions energy: -444.213 where: short stacking energy: -174.880 Base-Backbone interact. energy: 1.306 local terms energy: -184.263014 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -44.221 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: 447 Temperature: 0.950000 Total energy: -563.255534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255534 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.149 local terms energy: -184.949554 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -44.249 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -520.563687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.563687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.563687 (E_RNA) where: Base-Base interactions energy: -350.357 where: short stacking energy: -167.178 Base-Backbone interact. energy: 0.864 local terms energy: -171.071210 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -466.585337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.585337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.585337 (E_RNA) where: Base-Base interactions energy: -297.085 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.510 local terms energy: -168.990510 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -472.809569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809569 (E_RNA) where: Base-Base interactions energy: -315.602 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.537 local terms energy: -156.671040 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -438.939550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.939550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.939550 (E_RNA) where: Base-Base interactions energy: -286.381 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.479 local terms energy: -152.079623 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -396.994903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.994903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.994903 (E_RNA) where: Base-Base interactions energy: -249.066 where: short stacking energy: -121.291 Base-Backbone interact. energy: -1.186 local terms energy: -146.742931 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -410.921567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.921567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.921567 (E_RNA) where: Base-Base interactions energy: -273.723 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.606 local terms energy: -136.592878 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -181.717086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.717086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.717086 (E_RNA) where: Base-Base interactions energy: -59.935 where: short stacking energy: -55.641 Base-Backbone interact. energy: -0.275 local terms energy: -121.506984 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -161.281046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.281046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.281046 (E_RNA) where: Base-Base interactions energy: -63.178 where: short stacking energy: -52.759 Base-Backbone interact. energy: -0.331 local terms energy: -97.772109 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -626.173166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.173166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.173166 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -169.633 Base-Backbone interact. energy: -2.570 local terms energy: -185.678793 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -568.305024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305024 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -182.302 Base-Backbone interact. energy: -0.852 local terms energy: -190.437675 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -544.520049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.520049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.520049 (E_RNA) where: Base-Base interactions energy: -375.393 where: short stacking energy: -164.348 Base-Backbone interact. energy: -1.413 local terms energy: -167.714835 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -474.302877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.302877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.302877 (E_RNA) where: Base-Base interactions energy: -308.341 where: short stacking energy: -165.882 Base-Backbone interact. energy: 0.026 local terms energy: -165.987795 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -509.164205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.164205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.164205 (E_RNA) where: Base-Base interactions energy: -329.817 where: short stacking energy: -156.525 Base-Backbone interact. energy: -1.761 local terms energy: -177.586464 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -43.447 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -434.012253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.012253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.012253 (E_RNA) where: Base-Base interactions energy: -275.132 where: short stacking energy: -129.891 Base-Backbone interact. energy: 0.991 local terms energy: -159.871311 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -433.107062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.107062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.107062 (E_RNA) where: Base-Base interactions energy: -287.270 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.360 local terms energy: -145.477432 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -412.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.346660 (E_RNA) where: Base-Base interactions energy: -260.478 where: short stacking energy: -115.554 Base-Backbone interact. energy: 0.566 local terms energy: -152.434388 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -26.090 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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -189.654600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.654600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.654600 (E_RNA) where: Base-Base interactions energy: -73.079 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.062 local terms energy: -116.513670 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -170.795846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.795846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.795846 (E_RNA) where: Base-Base interactions energy: -67.155 where: short stacking energy: -59.586 Base-Backbone interact. energy: 1.893 local terms energy: -105.534175 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: 5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -628.478289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.478289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.478289 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -178.364 Base-Backbone interact. energy: -1.580 local terms energy: -182.775678 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -575.851122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.851122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.851122 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -192.999 Base-Backbone interact. energy: -0.702 local terms energy: -181.716318 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -52.808 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: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -556.426359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.426359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.426359 (E_RNA) where: Base-Base interactions energy: -378.324 where: short stacking energy: -183.419 Base-Backbone interact. energy: -0.727 local terms energy: -177.374421 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -490.660468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.660468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.660468 (E_RNA) where: Base-Base interactions energy: -326.520 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.853 local terms energy: -163.287586 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -466.952930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.952930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.952930 (E_RNA) where: Base-Base interactions energy: -295.176 where: short stacking energy: -150.798 Base-Backbone interact. energy: 1.694 local terms energy: -173.470945 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -434.116300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.116300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.116300 (E_RNA) where: Base-Base interactions energy: -267.637 where: short stacking energy: -121.671 Base-Backbone interact. energy: 0.950 local terms energy: -167.429482 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -30.064 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -454.917180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.917180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.917180 (E_RNA) where: Base-Base interactions energy: -305.265 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.519 local terms energy: -149.132655 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -404.122994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.122994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.122994 (E_RNA) where: Base-Base interactions energy: -249.087 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.651 local terms energy: -154.385339 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.614 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: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -158.858800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.858800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.858800 (E_RNA) where: Base-Base interactions energy: -48.851 where: short stacking energy: -47.708 Base-Backbone interact. energy: 2.775 local terms energy: -112.782672 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -171.354359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.354359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.354359 (E_RNA) where: Base-Base interactions energy: -66.771 where: short stacking energy: -46.885 Base-Backbone interact. energy: -0.379 local terms energy: -104.204570 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: 1.749 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -635.820004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.820004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.820004 (E_RNA) where: Base-Base interactions energy: -451.715 where: short stacking energy: -176.771 Base-Backbone interact. energy: -0.442 local terms energy: -183.662695 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -580.652384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652384 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -187.485 Base-Backbone interact. energy: -0.185 local terms energy: -186.149438 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -552.154914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.154914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.154914 (E_RNA) where: Base-Base interactions energy: -372.783 where: short stacking energy: -157.607 Base-Backbone interact. energy: 0.226 local terms energy: -179.597905 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -486.959129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.959129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.959129 (E_RNA) where: Base-Base interactions energy: -323.924 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.520 local terms energy: -162.515692 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -482.924577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.924577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.924577 (E_RNA) where: Base-Base interactions energy: -308.049 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.380 local terms energy: -174.496194 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.435 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -413.946783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.946783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.946783 (E_RNA) where: Base-Base interactions energy: -270.008 where: short stacking energy: -120.682 Base-Backbone interact. energy: 1.291 local terms energy: -145.229628 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -426.380239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.380239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.380239 (E_RNA) where: Base-Base interactions energy: -255.120 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.445 local terms energy: -170.814594 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -445.341559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.341559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.341559 (E_RNA) where: Base-Base interactions energy: -302.553 where: short stacking energy: -131.415 Base-Backbone interact. energy: -1.226 local terms energy: -141.562264 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -40.511 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -194.075863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.075863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.075863 (E_RNA) where: Base-Base interactions energy: -85.573 where: short stacking energy: -51.558 Base-Backbone interact. energy: -0.822 local terms energy: -107.681360 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: 1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -181.009462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.009462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.009462 (E_RNA) where: Base-Base interactions energy: -73.110 where: short stacking energy: -61.975 Base-Backbone interact. energy: 2.638 local terms energy: -110.537063 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -630.568655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.568655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.568655 (E_RNA) where: Base-Base interactions energy: -448.400 where: short stacking energy: -166.090 Base-Backbone interact. energy: -1.045 local terms energy: -181.123859 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -580.890057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890057 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -186.142 Base-Backbone interact. energy: -0.468 local terms energy: -179.549397 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -55.022 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -541.580027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.580027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580027 (E_RNA) where: Base-Base interactions energy: -351.875 where: short stacking energy: -159.643 Base-Backbone interact. energy: -1.042 local terms energy: -188.663040 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -48.934 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -502.141709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.141709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.141709 (E_RNA) where: Base-Base interactions energy: -335.267 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.083 local terms energy: -166.792334 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -471.687990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.687990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.687990 (E_RNA) where: Base-Base interactions energy: -302.463 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.445 local terms energy: -168.780109 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -433.835179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.835179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.835179 (E_RNA) where: Base-Base interactions energy: -280.691 where: short stacking energy: -118.972 Base-Backbone interact. energy: 0.111 local terms energy: -153.255446 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -31.210 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -432.249378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.249378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.249378 (E_RNA) where: Base-Base interactions energy: -283.348 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.333 local terms energy: -148.567984 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -445.933219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.933219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.933219 (E_RNA) where: Base-Base interactions energy: -305.333 where: short stacking energy: -129.615 Base-Backbone interact. energy: -0.380 local terms energy: -140.219733 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -197.681265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.681265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.681265 (E_RNA) where: Base-Base interactions energy: -90.598 where: short stacking energy: -62.855 Base-Backbone interact. energy: 0.034 local terms energy: -107.117051 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: 5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -161.124844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.124844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.124844 (E_RNA) where: Base-Base interactions energy: -63.920 where: short stacking energy: -50.715 Base-Backbone interact. energy: -0.441 local terms energy: -96.764037 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -639.861061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.861061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.861061 (E_RNA) where: Base-Base interactions energy: -459.027 where: short stacking energy: -168.750 Base-Backbone interact. energy: -2.437 local terms energy: -178.397075 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -46.315 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -590.731331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731331 (E_RNA) where: Base-Base interactions energy: -396.544 where: short stacking energy: -189.986 Base-Backbone interact. energy: -0.445 local terms energy: -193.742525 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -549.179987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179987 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.286 local terms energy: -172.902877 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -503.136103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.136103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.136103 (E_RNA) where: Base-Base interactions energy: -330.300 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.232 local terms energy: -172.604987 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -449.181265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.181265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.181265 (E_RNA) where: Base-Base interactions energy: -283.810 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.862 local terms energy: -164.509088 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -23.183 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -462.380529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.380529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.380529 (E_RNA) where: Base-Base interactions energy: -285.267 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.604 local terms energy: -176.509831 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -422.963907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.963907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.963907 (E_RNA) where: Base-Base interactions energy: -280.665 where: short stacking energy: -129.557 Base-Backbone interact. energy: -1.449 local terms energy: -140.850152 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -409.304860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.304860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.304860 (E_RNA) where: Base-Base interactions energy: -288.693 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.397 local terms energy: -120.215648 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -18.943 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -179.867683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.867683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.867683 (E_RNA) where: Base-Base interactions energy: -81.008 where: short stacking energy: -65.002 Base-Backbone interact. energy: -1.148 local terms energy: -97.711039 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -214.433647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.433647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.433647 (E_RNA) where: Base-Base interactions energy: -114.755 where: short stacking energy: -62.241 Base-Backbone interact. energy: 3.662 local terms energy: -103.340897 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -625.133153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.133153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.133153 (E_RNA) where: Base-Base interactions energy: -445.687 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.897 local terms energy: -178.548509 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -593.075179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075179 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -166.454 Base-Backbone interact. energy: -1.575 local terms energy: -190.246816 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -543.080576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080576 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.001 local terms energy: -176.241398 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -522.256214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.256214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.256214 (E_RNA) where: Base-Base interactions energy: -359.142 where: short stacking energy: -153.634 Base-Backbone interact. energy: -1.028 local terms energy: -162.085514 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -40.372 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -449.859733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.859733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.859733 (E_RNA) where: Base-Base interactions energy: -287.923 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.143 local terms energy: -161.794439 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -33.366 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -444.361379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.361379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.361379 (E_RNA) where: Base-Base interactions energy: -282.526 where: short stacking energy: -142.843 Base-Backbone interact. energy: -0.078 local terms energy: -161.756877 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -412.868117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.868117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.868117 (E_RNA) where: Base-Base interactions energy: -277.605 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.349 local terms energy: -134.913849 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -391.406489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.406489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.406489 (E_RNA) where: Base-Base interactions energy: -254.250 where: short stacking energy: -115.819 Base-Backbone interact. energy: -1.946 local terms energy: -135.210686 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -182.043507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.043507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.043507 (E_RNA) where: Base-Base interactions energy: -80.043 where: short stacking energy: -59.642 Base-Backbone interact. energy: 0.974 local terms energy: -102.975150 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -221.563937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.563937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.563937 (E_RNA) where: Base-Base interactions energy: -116.479 where: short stacking energy: -71.569 Base-Backbone interact. energy: -0.729 local terms energy: -104.356197 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -621.824163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.824163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.824163 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.489 local terms energy: -188.071187 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -596.627766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627766 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -193.343 Base-Backbone interact. energy: -1.027 local terms energy: -196.110530 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -55.544 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -551.378661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.378661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.378661 (E_RNA) where: Base-Base interactions energy: -373.592 where: short stacking energy: -165.584 Base-Backbone interact. energy: -1.720 local terms energy: -176.066103 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -39.349 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -516.846333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.846333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.846333 (E_RNA) where: Base-Base interactions energy: -343.059 where: short stacking energy: -150.115 Base-Backbone interact. energy: -1.272 local terms energy: -172.515859 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -466.679497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.679497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679497 (E_RNA) where: Base-Base interactions energy: -288.786 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.038 local terms energy: -177.855749 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -425.735043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.735043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.735043 (E_RNA) where: Base-Base interactions energy: -273.754 where: short stacking energy: -121.791 Base-Backbone interact. energy: -0.779 local terms energy: -151.202054 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -428.694053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.694053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.694053 (E_RNA) where: Base-Base interactions energy: -283.705 where: short stacking energy: -136.596 Base-Backbone interact. energy: -0.274 local terms energy: -144.714975 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -403.512357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.512357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.512357 (E_RNA) where: Base-Base interactions energy: -260.217 where: short stacking energy: -124.545 Base-Backbone interact. energy: 0.313 local terms energy: -143.608323 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -247.537245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.537245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.537245 (E_RNA) where: Base-Base interactions energy: -126.821 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.382 local terms energy: -120.334128 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -172.873725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.873725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.873725 (E_RNA) where: Base-Base interactions energy: -65.664 where: short stacking energy: -60.720 Base-Backbone interact. energy: 1.475 local terms energy: -108.685555 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -620.402427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.402427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.402427 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -171.189 Base-Backbone interact. energy: -1.950 local terms energy: -184.459488 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -45.074 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: 455 Temperature: 0.950000 Total energy: -594.596591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.596591 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -187.207 Base-Backbone interact. energy: -1.304 local terms energy: -192.002691 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -550.682107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.682107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.682107 (E_RNA) where: Base-Base interactions energy: -371.763 where: short stacking energy: -171.291 Base-Backbone interact. energy: -1.472 local terms energy: -177.446952 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -508.162020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.162020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.162020 (E_RNA) where: Base-Base interactions energy: -334.053 where: short stacking energy: -151.121 Base-Backbone interact. energy: -1.698 local terms energy: -172.410583 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -461.101635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.101635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.101635 (E_RNA) where: Base-Base interactions energy: -292.878 where: short stacking energy: -142.355 Base-Backbone interact. energy: -2.157 local terms energy: -166.067350 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -448.102412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.102412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.102412 (E_RNA) where: Base-Base interactions energy: -301.972 where: short stacking energy: -133.987 Base-Backbone interact. energy: 4.292 local terms energy: -150.421904 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -402.823379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.823379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.823379 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -127.022 Base-Backbone interact. energy: 1.516 local terms energy: -139.660117 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.431 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -405.375039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.375039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.375039 (E_RNA) where: Base-Base interactions energy: -281.877 where: short stacking energy: -123.988 Base-Backbone interact. energy: -0.473 local terms energy: -123.025729 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -274.246832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.246832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.246832 (E_RNA) where: Base-Base interactions energy: -139.047 where: short stacking energy: -69.883 Base-Backbone interact. energy: -0.695 local terms energy: -134.505156 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -159.052619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.052619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.052619 (E_RNA) where: Base-Base interactions energy: -65.213 where: short stacking energy: -56.374 Base-Backbone interact. energy: -0.154 local terms energy: -93.685936 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -615.797606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.797606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797606 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -178.998 Base-Backbone interact. energy: -1.458 local terms energy: -174.866024 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -590.748900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748900 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -184.626 Base-Backbone interact. energy: -2.161 local terms energy: -191.290382 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -540.151215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151215 (E_RNA) where: Base-Base interactions energy: -365.375 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.603 local terms energy: -174.172922 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -552.139570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139570 (E_RNA) where: Base-Base interactions energy: -373.618 where: short stacking energy: -173.802 Base-Backbone interact. energy: -1.041 local terms energy: -177.480202 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -462.105541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.105541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.105541 (E_RNA) where: Base-Base interactions energy: -297.199 where: short stacking energy: -128.699 Base-Backbone interact. energy: -0.691 local terms energy: -164.215379 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -443.067601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.067601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.067601 (E_RNA) where: Base-Base interactions energy: -288.499 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.824 local terms energy: -153.744347 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -418.354717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.354717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.354717 (E_RNA) where: Base-Base interactions energy: -273.774 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.729 local terms energy: -143.852492 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -413.213506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.213506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.213506 (E_RNA) where: Base-Base interactions energy: -257.484 where: short stacking energy: -123.432 Base-Backbone interact. energy: -0.483 local terms energy: -155.246412 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -257.210613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.210613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.210613 (E_RNA) where: Base-Base interactions energy: -150.736 where: short stacking energy: -76.761 Base-Backbone interact. energy: -0.907 local terms energy: -105.567964 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -5.739 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -174.850679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.850679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.850679 (E_RNA) where: Base-Base interactions energy: -66.754 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.366 local terms energy: -107.729751 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -617.959766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.959766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.959766 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -161.604 Base-Backbone interact. energy: -1.160 local terms energy: -186.749133 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -582.301583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301583 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -188.061 Base-Backbone interact. energy: -0.741 local terms energy: -188.288384 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -543.789005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.789005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789005 (E_RNA) where: Base-Base interactions energy: -364.842 where: short stacking energy: -152.011 Base-Backbone interact. energy: -1.607 local terms energy: -177.339984 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -544.324864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.324864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.324864 (E_RNA) where: Base-Base interactions energy: -369.202 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.773 local terms energy: -174.349758 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -463.086085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.086085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.086085 (E_RNA) where: Base-Base interactions energy: -308.891 where: short stacking energy: -135.364 Base-Backbone interact. energy: -2.408 local terms energy: -151.786611 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -28.567 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: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -470.847191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.847191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.847191 (E_RNA) where: Base-Base interactions energy: -297.635 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.413 local terms energy: -172.798930 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -405.177727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.177727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.177727 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -131.732 Base-Backbone interact. energy: 1.046 local terms energy: -147.356075 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -24.540 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -396.967112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.967112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.967112 (E_RNA) where: Base-Base interactions energy: -261.143 where: short stacking energy: -113.406 Base-Backbone interact. energy: -2.056 local terms energy: -133.768090 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -261.227962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.227962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.227962 (E_RNA) where: Base-Base interactions energy: -147.471 where: short stacking energy: -95.985 Base-Backbone interact. energy: -0.304 local terms energy: -113.452516 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -171.129487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.129487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.129487 (E_RNA) where: Base-Base interactions energy: -53.115 where: short stacking energy: -50.320 Base-Backbone interact. energy: -0.701 local terms energy: -117.313703 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: 3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -609.022975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022975 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -162.538 Base-Backbone interact. energy: -3.067 local terms energy: -178.950317 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -583.522057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522057 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -199.680 Base-Backbone interact. energy: -1.004 local terms energy: -186.490116 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -59.004 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: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -559.598723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.598723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.598723 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -179.154 Base-Backbone interact. energy: -0.143 local terms energy: -180.596406 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -498.808602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.808602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.808602 (E_RNA) where: Base-Base interactions energy: -330.850 where: short stacking energy: -141.795 Base-Backbone interact. energy: 0.024 local terms energy: -167.982616 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -452.008771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.008771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.008771 (E_RNA) where: Base-Base interactions energy: -297.503 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.684 local terms energy: -153.822200 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -30.673 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: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -451.685064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.685064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.685064 (E_RNA) where: Base-Base interactions energy: -299.258 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.824 local terms energy: -151.602201 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -31.681 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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -422.735192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.735192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.735192 (E_RNA) where: Base-Base interactions energy: -278.899 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.640 local terms energy: -143.196184 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -403.929749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.929749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.929749 (E_RNA) where: Base-Base interactions energy: -261.366 where: short stacking energy: -126.204 Base-Backbone interact. energy: -0.538 local terms energy: -142.025823 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -221.022206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.022206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.022206 (E_RNA) where: Base-Base interactions energy: -114.595 where: short stacking energy: -69.076 Base-Backbone interact. energy: 0.054 local terms energy: -106.481370 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -11.604 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -166.487788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.487788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.487788 (E_RNA) where: Base-Base interactions energy: -75.601 where: short stacking energy: -58.049 Base-Backbone interact. energy: -0.671 local terms energy: -90.215255 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: 6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -619.506885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.506885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.506885 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -165.259 Base-Backbone interact. energy: -2.865 local terms energy: -176.432518 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -572.652213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652213 (E_RNA) where: Base-Base interactions energy: -385.509 where: short stacking energy: -168.912 Base-Backbone interact. energy: -2.349 local terms energy: -184.794600 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -589.816256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.816256 (E_RNA) where: Base-Base interactions energy: -386.656 where: short stacking energy: -190.370 Base-Backbone interact. energy: -1.872 local terms energy: -201.287683 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -60.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -512.339280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.339280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339280 (E_RNA) where: Base-Base interactions energy: -338.989 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.605 local terms energy: -172.745069 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -41.869 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -447.464441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.464441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.464441 (E_RNA) where: Base-Base interactions energy: -290.832 where: short stacking energy: -136.620 Base-Backbone interact. energy: 0.853 local terms energy: -157.485859 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -453.301047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.301047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.301047 (E_RNA) where: Base-Base interactions energy: -294.329 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.348 local terms energy: -158.623717 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -29.238 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -423.840356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.840356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.840356 (E_RNA) where: Base-Base interactions energy: -281.588 where: short stacking energy: -136.339 Base-Backbone interact. energy: -0.805 local terms energy: -141.447136 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -410.526128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.526128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.526128 (E_RNA) where: Base-Base interactions energy: -265.369 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.591 local terms energy: -144.565164 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -186.220377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.220377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.220377 (E_RNA) where: Base-Base interactions energy: -87.068 where: short stacking energy: -71.934 Base-Backbone interact. energy: -1.132 local terms energy: -98.020554 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -149.451939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.451939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.451939 (E_RNA) where: Base-Base interactions energy: -67.097 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.233 local terms energy: -82.122181 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -12.919 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: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -585.140227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.140227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140227 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -174.608 Base-Backbone interact. energy: -1.597 local terms energy: -182.138835 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -47.387 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: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -604.618899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.618899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.618899 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -158.668 Base-Backbone interact. energy: -2.980 local terms energy: -164.358342 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -35.110 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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -571.015252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015252 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -190.317 Base-Backbone interact. energy: -0.352 local terms energy: -198.088171 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -491.166223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.166223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.166223 (E_RNA) where: Base-Base interactions energy: -325.981 where: short stacking energy: -140.140 Base-Backbone interact. energy: -0.329 local terms energy: -164.856548 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -461.231398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.231398 (E_RNA) where: Base-Base interactions energy: -308.632 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.509 local terms energy: -152.090861 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -448.175005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.175005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.175005 (E_RNA) where: Base-Base interactions energy: -284.356 where: short stacking energy: -127.999 Base-Backbone interact. energy: -0.149 local terms energy: -163.670250 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -429.937717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.937717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.937717 (E_RNA) where: Base-Base interactions energy: -284.037 where: short stacking energy: -114.670 Base-Backbone interact. energy: -1.095 local terms energy: -144.806372 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -372.803791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.803791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.803791 (E_RNA) where: Base-Base interactions energy: -232.868 where: short stacking energy: -106.317 Base-Backbone interact. energy: 0.537 local terms energy: -140.472763 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -23.789 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -172.427084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.427084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.427084 (E_RNA) where: Base-Base interactions energy: -73.947 where: short stacking energy: -50.699 Base-Backbone interact. energy: -1.340 local terms energy: -97.140090 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: 4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -198.807030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.807030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.807030 (E_RNA) where: Base-Base interactions energy: -94.127 where: short stacking energy: -48.563 Base-Backbone interact. energy: -1.327 local terms energy: -103.352134 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: 7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -588.852611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852611 (E_RNA) where: Base-Base interactions energy: -400.494 where: short stacking energy: -177.633 Base-Backbone interact. energy: -0.235 local terms energy: -188.123212 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -592.556420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.556420 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.816 local terms energy: -169.033785 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -563.636892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.636892 (E_RNA) where: Base-Base interactions energy: -370.042 where: short stacking energy: -178.754 Base-Backbone interact. energy: -0.387 local terms energy: -193.207587 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -492.543090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.543090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.543090 (E_RNA) where: Base-Base interactions energy: -320.719 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.806 local terms energy: -171.018576 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -447.850484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.850484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.850484 (E_RNA) where: Base-Base interactions energy: -304.444 where: short stacking energy: -121.317 Base-Backbone interact. energy: 0.388 local terms energy: -143.794063 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -456.980616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.980616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.980616 (E_RNA) where: Base-Base interactions energy: -293.764 where: short stacking energy: -137.681 Base-Backbone interact. energy: 0.300 local terms energy: -163.516844 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -417.761138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.761138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.761138 (E_RNA) where: Base-Base interactions energy: -272.226 where: short stacking energy: -124.167 Base-Backbone interact. energy: -1.126 local terms energy: -144.409024 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -27.299 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: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -320.431019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.431019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.431019 (E_RNA) where: Base-Base interactions energy: -188.832 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.265 local terms energy: -131.333566 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -19.863 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: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -183.613261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.613261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.613261 (E_RNA) where: Base-Base interactions energy: -85.585 where: short stacking energy: -68.006 Base-Backbone interact. energy: -1.373 local terms energy: -96.655464 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -13.487 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: 461 Temperature: 1.350000 Total energy: -159.340986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.340986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.340986 (E_RNA) where: Base-Base interactions energy: -71.203 where: short stacking energy: -54.269 Base-Backbone interact. energy: -0.362 local terms energy: -87.776409 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: 3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -625.453106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.453106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.453106 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -176.245 Base-Backbone interact. energy: -3.732 local terms energy: -174.024461 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -580.066658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066658 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -184.317 Base-Backbone interact. energy: -0.343 local terms energy: -181.563775 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -571.946931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.946931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946931 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -175.169 Base-Backbone interact. energy: -1.092 local terms energy: -198.649434 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -55.910 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: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -487.956953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.956953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.956953 (E_RNA) where: Base-Base interactions energy: -320.860 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.496 local terms energy: -166.601123 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -471.637850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.637850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.637850 (E_RNA) where: Base-Base interactions energy: -313.777 where: short stacking energy: -141.276 Base-Backbone interact. energy: 1.757 local terms energy: -159.617432 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -422.968359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.968359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.968359 (E_RNA) where: Base-Base interactions energy: -279.910 where: short stacking energy: -115.703 Base-Backbone interact. energy: -1.098 local terms energy: -141.960446 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -408.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.307701 (E_RNA) where: Base-Base interactions energy: -269.995 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.405 local terms energy: -137.907729 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -316.131575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.131575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.131575 (E_RNA) where: Base-Base interactions energy: -194.408 where: short stacking energy: -104.593 Base-Backbone interact. energy: -0.419 local terms energy: -121.304043 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -205.259449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.259449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.259449 (E_RNA) where: Base-Base interactions energy: -97.501 where: short stacking energy: -46.524 Base-Backbone interact. energy: -1.118 local terms energy: -106.640521 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -158.862912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.862912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.862912 (E_RNA) where: Base-Base interactions energy: -59.146 where: short stacking energy: -56.766 Base-Backbone interact. energy: -0.264 local terms energy: -99.453124 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: 3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/rep38-81cfdf03_01 DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -626.206962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.206962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.206962 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -158.775 Base-Backbone interact. energy: -1.140 local terms energy: -188.676543 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -578.418255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.418255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418255 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -187.767 Base-Backbone interact. energy: -0.986 local terms energy: -186.227035 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -570.317316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317316 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -184.658 Base-Backbone interact. energy: -0.598 local terms energy: -181.087837 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -476.010447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.010447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.010447 (E_RNA) where: Base-Base interactions energy: -305.340 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.098 local terms energy: -170.572447 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -35.707 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -484.504788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.504788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.504788 (E_RNA) where: Base-Base interactions energy: -313.780 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.254 local terms energy: -170.471199 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -43.047 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: 463 Temperature: 1.150000 Total energy: -425.376253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.376253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.376253 (E_RNA) where: Base-Base interactions energy: -276.451 where: short stacking energy: -133.036 Base-Backbone interact. energy: -1.081 local terms energy: -147.844370 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -435.794432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.794432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.794432 (E_RNA) where: Base-Base interactions energy: -295.094 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.316 local terms energy: -140.384535 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -27.451 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: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -337.640150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.640150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.640150 (E_RNA) where: Base-Base interactions energy: -180.516 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.527 local terms energy: -156.597539 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -199.112766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.112766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.112766 (E_RNA) where: Base-Base interactions energy: -85.170 where: short stacking energy: -55.854 Base-Backbone interact. energy: -0.749 local terms energy: -113.193756 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -193.460751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.460751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.460751 (E_RNA) where: Base-Base interactions energy: -98.504 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.474 local terms energy: -94.483175 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -10.092 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -633.534751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.534751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.534751 (E_RNA) where: Base-Base interactions energy: -447.895 where: short stacking energy: -162.332 Base-Backbone interact. energy: -1.093 local terms energy: -184.546758 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -22.674 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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -586.725231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.725231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.725231 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -188.295 Base-Backbone interact. energy: -1.055 local terms energy: -188.394508 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -559.823618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823618 (E_RNA) where: Base-Base interactions energy: -381.735 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.654 local terms energy: -177.434095 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.723 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: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -503.031951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.031951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.031951 (E_RNA) where: Base-Base interactions energy: -336.409 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.657 local terms energy: -165.966257 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -441.929421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.929421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.929421 (E_RNA) where: Base-Base interactions energy: -291.017 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.085 local terms energy: -150.828117 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -437.497004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.497004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.497004 (E_RNA) where: Base-Base interactions energy: -283.448 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.961 local terms energy: -153.087492 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -443.029924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.029924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.029924 (E_RNA) where: Base-Base interactions energy: -301.922 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.521 local terms energy: -140.586882 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -309.081480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.081480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.081480 (E_RNA) where: Base-Base interactions energy: -178.671 where: short stacking energy: -97.223 Base-Backbone interact. energy: -0.042 local terms energy: -130.368220 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -180.506982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.506982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.506982 (E_RNA) where: Base-Base interactions energy: -73.526 where: short stacking energy: -51.669 Base-Backbone interact. energy: -1.581 local terms energy: -105.399605 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -164.805182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.805182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.805182 (E_RNA) where: Base-Base interactions energy: -49.185 where: short stacking energy: -43.413 Base-Backbone interact. energy: 1.395 local terms energy: -117.015107 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)