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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/S100A_5UTR-2c6d140c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S100A_5UTR-2c6d140c/inputs/seq.fa: 1 curr_seq: _AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACACUCUGUGUGGCUCCUCGGCUUUGACAGAGUGCAAGACG 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -162.080778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080778 (E_RNA) where: Base-Base interactions energy: 1.745 where: short stacking energy: 1.745 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -251.046034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.046034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.046034 (E_RNA) where: Base-Base interactions energy: -122.854 where: short stacking energy: -107.524 Base-Backbone interact. energy: -0.203 local terms energy: -127.988631 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -27.168 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -225.300734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.300734 (E_RNA) where: Base-Base interactions energy: -99.823 where: short stacking energy: -90.902 Base-Backbone interact. energy: -0.772 local terms energy: -124.705777 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -14.434 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -235.964255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.964255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.964255 (E_RNA) where: Base-Base interactions energy: -107.941 where: short stacking energy: -107.941 Base-Backbone interact. energy: -0.014 local terms energy: -128.008735 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -203.420332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.420332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.420332 (E_RNA) where: Base-Base interactions energy: -90.056 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.695 local terms energy: -112.668814 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -14.707 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -195.233628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.233628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.233628 (E_RNA) where: Base-Base interactions energy: -89.476 where: short stacking energy: -89.476 Base-Backbone interact. energy: -0.231 local terms energy: -105.526058 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -14.404 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -176.032074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.032074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.032074 (E_RNA) where: Base-Base interactions energy: -58.485 where: short stacking energy: -52.117 Base-Backbone interact. energy: -0.090 local terms energy: -117.456784 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -160.417987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.417987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.417987 (E_RNA) where: Base-Base interactions energy: -0.863 where: short stacking energy: -0.863 Base-Backbone interact. energy: -0.000 local terms energy: -159.554678 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -174.683045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.683045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.683045 (E_RNA) where: Base-Base interactions energy: -67.605 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.108 local terms energy: -106.969550 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -160.538477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.538477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.538477 (E_RNA) where: Base-Base interactions energy: -0.867 where: short stacking energy: -0.867 Base-Backbone interact. energy: -0.000 local terms energy: -159.671698 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -18.327 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -160.379771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.379771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.379771 (E_RNA) where: Base-Base interactions energy: -0.869 where: short stacking energy: -0.869 Base-Backbone interact. energy: -0.000 local terms energy: -159.511194 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -245.984454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.984454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.984454 (E_RNA) where: Base-Base interactions energy: -108.306 where: short stacking energy: -102.948 Base-Backbone interact. energy: -0.115 local terms energy: -137.563267 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -282.883012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.883012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.883012 (E_RNA) where: Base-Base interactions energy: -167.710 where: short stacking energy: -101.064 Base-Backbone interact. energy: 1.381 local terms energy: -116.553802 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -240.314717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.314717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.314717 (E_RNA) where: Base-Base interactions energy: -110.484 where: short stacking energy: -90.646 Base-Backbone interact. energy: -1.289 local terms energy: -128.541559 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -236.635808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.635808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.635808 (E_RNA) where: Base-Base interactions energy: -117.945 where: short stacking energy: -80.640 Base-Backbone interact. energy: 2.161 local terms energy: -120.851804 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -16.901 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -217.001735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.001735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.001735 (E_RNA) where: Base-Base interactions energy: -114.421 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.408 local terms energy: -102.173240 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -194.079485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.079485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.079485 (E_RNA) where: Base-Base interactions energy: -89.064 where: short stacking energy: -51.397 Base-Backbone interact. energy: -0.683 local terms energy: -104.332516 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -247.317347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.317347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.317347 (E_RNA) where: Base-Base interactions energy: -152.115 where: short stacking energy: -67.454 Base-Backbone interact. energy: 0.110 local terms energy: -95.311860 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -160.832248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.832248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.832248 (E_RNA) where: Base-Base interactions energy: -66.207 where: short stacking energy: -54.791 Base-Backbone interact. energy: -0.692 local terms energy: -93.933535 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -4.032 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -139.451076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.451076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.451076 (E_RNA) where: Base-Base interactions energy: -54.311 where: short stacking energy: -45.021 Base-Backbone interact. energy: 1.215 local terms energy: -86.355044 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: 3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -129.860908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.860908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.860908 (E_RNA) where: Base-Base interactions energy: -58.479 where: short stacking energy: -52.581 Base-Backbone interact. energy: -0.504 local terms energy: -70.877746 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -320.462427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.462427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.462427 (E_RNA) where: Base-Base interactions energy: -190.335 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.316 local terms energy: -129.811162 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.496 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -299.077259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.077259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.077259 (E_RNA) where: Base-Base interactions energy: -177.138 where: short stacking energy: -110.189 Base-Backbone interact. energy: 0.641 local terms energy: -122.580703 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -21.932 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -238.006385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.006385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.006385 (E_RNA) where: Base-Base interactions energy: -114.809 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.044 local terms energy: -123.153576 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -254.692078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.692078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.692078 (E_RNA) where: Base-Base interactions energy: -139.263 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.711 local terms energy: -114.717356 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -264.969652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.969652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.969652 (E_RNA) where: Base-Base interactions energy: -145.523 where: short stacking energy: -87.281 Base-Backbone interact. energy: -0.322 local terms energy: -119.124048 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -23.127 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -226.872008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.872008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.872008 (E_RNA) where: Base-Base interactions energy: -129.787 where: short stacking energy: -54.076 Base-Backbone interact. energy: 0.135 local terms energy: -97.220274 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -16.049 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -302.583678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.583678 (E_RNA) where: Base-Base interactions energy: -194.813 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.233 local terms energy: -107.538428 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -19.119 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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -155.783369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.783369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.783369 (E_RNA) where: Base-Base interactions energy: -72.994 where: short stacking energy: -64.858 Base-Backbone interact. energy: 0.275 local terms energy: -83.065131 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -162.389461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.389461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.389461 (E_RNA) where: Base-Base interactions energy: -86.014 where: short stacking energy: -63.825 Base-Backbone interact. energy: -1.292 local terms energy: -75.083613 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -136.230472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.230472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.230472 (E_RNA) where: Base-Base interactions energy: -64.563 where: short stacking energy: -44.516 Base-Backbone interact. energy: 2.010 local terms energy: -73.677684 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -334.554761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.554761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.554761 (E_RNA) where: Base-Base interactions energy: -200.618 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.721 local terms energy: -133.215919 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -327.565268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.565268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.565268 (E_RNA) where: Base-Base interactions energy: -195.748 where: short stacking energy: -84.098 Base-Backbone interact. energy: -1.376 local terms energy: -130.440741 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -21.588 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -227.442104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.442104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.442104 (E_RNA) where: Base-Base interactions energy: -99.859 where: short stacking energy: -87.116 Base-Backbone interact. energy: -0.060 local terms energy: -127.523358 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -316.469678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.469678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.469678 (E_RNA) where: Base-Base interactions energy: -188.239 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.912 local terms energy: -127.318515 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -283.830686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.830686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.830686 (E_RNA) where: Base-Base interactions energy: -162.869 where: short stacking energy: -90.655 Base-Backbone interact. energy: 0.307 local terms energy: -121.268620 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -298.938816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.938816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.938816 (E_RNA) where: Base-Base interactions energy: -176.499 where: short stacking energy: -80.693 Base-Backbone interact. energy: 0.367 local terms energy: -122.806743 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -241.850439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.850439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.850439 (E_RNA) where: Base-Base interactions energy: -138.770 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.218 local terms energy: -102.862430 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -160.546351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.546351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.546351 (E_RNA) where: Base-Base interactions energy: -89.599 where: short stacking energy: -43.150 Base-Backbone interact. energy: 0.155 local terms energy: -71.103026 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -11.391 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -166.754097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.754097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.754097 (E_RNA) where: Base-Base interactions energy: -69.887 where: short stacking energy: -67.563 Base-Backbone interact. energy: 0.932 local terms energy: -97.799819 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -10.387 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -150.084885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.084885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.084885 (E_RNA) where: Base-Base interactions energy: -66.932 where: short stacking energy: -51.350 Base-Backbone interact. energy: -0.346 local terms energy: -82.806398 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -374.744485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.744485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.744485 (E_RNA) where: Base-Base interactions energy: -233.274 where: short stacking energy: -98.442 Base-Backbone interact. energy: -0.757 local terms energy: -140.713745 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -29.884 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -332.488701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.488701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.488701 (E_RNA) where: Base-Base interactions energy: -207.242 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.456 local terms energy: -124.790141 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -333.559973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.559973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.559973 (E_RNA) where: Base-Base interactions energy: -212.260 where: short stacking energy: -96.722 Base-Backbone interact. energy: -0.686 local terms energy: -120.614609 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.771 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -221.431193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.431193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.431193 (E_RNA) where: Base-Base interactions energy: -99.663 where: short stacking energy: -89.396 Base-Backbone interact. energy: -0.291 local terms energy: -121.476520 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -16.887 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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -345.979018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.979018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.979018 (E_RNA) where: Base-Base interactions energy: -238.876 where: short stacking energy: -97.035 Base-Backbone interact. energy: 1.577 local terms energy: -108.680281 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -16.979 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: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -276.315067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.315067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.315067 (E_RNA) where: Base-Base interactions energy: -163.770 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.455 local terms energy: -112.090505 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -241.876069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.876069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.876069 (E_RNA) where: Base-Base interactions energy: -124.132 where: short stacking energy: -71.735 Base-Backbone interact. energy: -0.961 local terms energy: -116.783252 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -200.900464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.900464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.900464 (E_RNA) where: Base-Base interactions energy: -107.470 where: short stacking energy: -58.544 Base-Backbone interact. energy: 1.970 local terms energy: -95.400418 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -5.909 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -174.388638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.388638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.388638 (E_RNA) where: Base-Base interactions energy: -87.728 where: short stacking energy: -50.946 Base-Backbone interact. energy: -1.203 local terms energy: -85.457752 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -140.560334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.560334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.560334 (E_RNA) where: Base-Base interactions energy: -57.275 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.269 local terms energy: -83.015951 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -387.874447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.874447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.874447 (E_RNA) where: Base-Base interactions energy: -249.862 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.406 local terms energy: -137.605986 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -33.414 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -343.077255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.077255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.077255 (E_RNA) where: Base-Base interactions energy: -218.748 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.529 local terms energy: -123.799454 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -28.886 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -358.216158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.216158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.216158 (E_RNA) where: Base-Base interactions energy: -225.358 where: short stacking energy: -100.809 Base-Backbone interact. energy: -2.083 local terms energy: -130.774638 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -27.568 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: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -384.691434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.691434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.691434 (E_RNA) where: Base-Base interactions energy: -256.945 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.513 local terms energy: -127.233616 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -28.698 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -207.102126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.102126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.102126 (E_RNA) where: Base-Base interactions energy: -89.951 where: short stacking energy: -73.736 Base-Backbone interact. energy: 0.594 local terms energy: -117.744660 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -271.885523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.885523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.885523 (E_RNA) where: Base-Base interactions energy: -173.885 where: short stacking energy: -97.306 Base-Backbone interact. energy: 0.339 local terms energy: -98.339808 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -246.385196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.385196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.385196 (E_RNA) where: Base-Base interactions energy: -136.596 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.996 local terms energy: -108.792821 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -157.857658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.857658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.857658 (E_RNA) where: Base-Base interactions energy: -69.716 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.247 local terms energy: -87.894555 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -139.160224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.160224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.160224 (E_RNA) where: Base-Base interactions energy: -57.825 where: short stacking energy: -54.983 Base-Backbone interact. energy: -0.243 local terms energy: -81.092924 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -131.037336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.037336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.037336 (E_RNA) where: Base-Base interactions energy: -41.828 where: short stacking energy: -41.413 Base-Backbone interact. energy: 0.205 local terms energy: -89.414704 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -385.857612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.857612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.857612 (E_RNA) where: Base-Base interactions energy: -254.017 where: short stacking energy: -120.020 Base-Backbone interact. energy: -1.615 local terms energy: -130.225457 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -21.581 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: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -355.334105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.334105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.334105 (E_RNA) where: Base-Base interactions energy: -227.978 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.580 local terms energy: -126.776269 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -406.178511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.178511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.178511 (E_RNA) where: Base-Base interactions energy: -270.786 where: short stacking energy: -118.407 Base-Backbone interact. energy: -0.112 local terms energy: -135.281119 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -339.821068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.821068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.821068 (E_RNA) where: Base-Base interactions energy: -211.817 where: short stacking energy: -98.480 Base-Backbone interact. energy: -0.182 local terms energy: -127.821963 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -351.160947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.160947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.160947 (E_RNA) where: Base-Base interactions energy: -236.381 where: short stacking energy: -107.576 Base-Backbone interact. energy: -1.067 local terms energy: -113.713199 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -21.561 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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -193.894787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.894787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.894787 (E_RNA) where: Base-Base interactions energy: -85.475 where: short stacking energy: -65.980 Base-Backbone interact. energy: 1.207 local terms energy: -109.626942 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -222.058171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.058171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.058171 (E_RNA) where: Base-Base interactions energy: -121.366 where: short stacking energy: -79.234 Base-Backbone interact. energy: -0.519 local terms energy: -100.173567 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -17.117 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: 8 Temperature: 1.250000 Total energy: -146.530115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.530115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.530115 (E_RNA) where: Base-Base interactions energy: -50.110 where: short stacking energy: -48.692 Base-Backbone interact. energy: -1.842 local terms energy: -94.578105 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: 2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -144.517694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.517694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.517694 (E_RNA) where: Base-Base interactions energy: -54.416 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.413 local terms energy: -89.688639 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -126.417077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.417077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.417077 (E_RNA) where: Base-Base interactions energy: -50.925 where: short stacking energy: -31.707 Base-Backbone interact. energy: -0.375 local terms energy: -75.117150 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -0.690 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -383.305102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.305102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.305102 (E_RNA) where: Base-Base interactions energy: -250.107 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.841 local terms energy: -132.356668 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -29.232 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: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -451.719747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.719747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.719747 (E_RNA) where: Base-Base interactions energy: -307.498 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.486 local terms energy: -143.735473 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.323 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: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -348.150286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.150286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.150286 (E_RNA) where: Base-Base interactions energy: -226.151 where: short stacking energy: -104.116 Base-Backbone interact. energy: -1.210 local terms energy: -120.789045 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -22.116 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: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -356.718183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.718183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.718183 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.121 local terms energy: -126.203665 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -21.781 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -306.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.739007 (E_RNA) where: Base-Base interactions energy: -182.633 where: short stacking energy: -90.216 Base-Backbone interact. energy: -2.827 local terms energy: -121.278539 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -20.956 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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -258.999183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.999183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.999183 (E_RNA) where: Base-Base interactions energy: -157.251 where: short stacking energy: -63.672 Base-Backbone interact. energy: -0.191 local terms energy: -101.557356 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -8.674 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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -182.002249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.002249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.002249 (E_RNA) where: Base-Base interactions energy: -93.343 where: short stacking energy: -49.175 Base-Backbone interact. energy: -0.517 local terms energy: -88.142558 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -147.169044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.169044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.169044 (E_RNA) where: Base-Base interactions energy: -49.629 where: short stacking energy: -47.558 Base-Backbone interact. energy: -0.321 local terms energy: -97.218855 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -140.917828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.917828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.917828 (E_RNA) where: Base-Base interactions energy: -39.893 where: short stacking energy: -35.627 Base-Backbone interact. energy: 0.011 local terms energy: -101.036683 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -131.321323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.321323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.321323 (E_RNA) where: Base-Base interactions energy: -44.630 where: short stacking energy: -40.247 Base-Backbone interact. energy: 1.037 local terms energy: -87.728688 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -482.728664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.728664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.728664 (E_RNA) where: Base-Base interactions energy: -331.277 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.001 local terms energy: -151.450297 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -20.474 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -383.278616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.278616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.278616 (E_RNA) where: Base-Base interactions energy: -247.041 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.199 local terms energy: -136.038822 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -369.952191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.952191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.952191 (E_RNA) where: Base-Base interactions energy: -226.807 where: short stacking energy: -112.809 Base-Backbone interact. energy: -0.080 local terms energy: -143.065183 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -32.116 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -338.718977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.718977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.718977 (E_RNA) where: Base-Base interactions energy: -213.990 where: short stacking energy: -96.573 Base-Backbone interact. energy: -0.393 local terms energy: -124.335167 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -22.768 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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -319.987392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.987392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.987392 (E_RNA) where: Base-Base interactions energy: -196.971 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.327 local terms energy: -122.688627 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -243.946762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.946762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.946762 (E_RNA) where: Base-Base interactions energy: -130.913 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.338 local terms energy: -112.696169 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -11.443 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: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -199.858881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.858881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.858881 (E_RNA) where: Base-Base interactions energy: -98.907 where: short stacking energy: -71.841 Base-Backbone interact. energy: -0.589 local terms energy: -100.362394 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -144.005245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.005245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.005245 (E_RNA) where: Base-Base interactions energy: -59.358 where: short stacking energy: -54.860 Base-Backbone interact. energy: -0.598 local terms energy: -84.049335 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -154.191516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.191516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.191516 (E_RNA) where: Base-Base interactions energy: -64.686 where: short stacking energy: -46.221 Base-Backbone interact. energy: -0.796 local terms energy: -88.709023 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -142.934234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.934234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.934234 (E_RNA) where: Base-Base interactions energy: -58.487 where: short stacking energy: -39.337 Base-Backbone interact. energy: -0.243 local terms energy: -84.204370 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -473.191286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.191286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.191286 (E_RNA) where: Base-Base interactions energy: -318.915 where: short stacking energy: -147.475 Base-Backbone interact. energy: -1.471 local terms energy: -152.804990 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -371.505615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.505615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.505615 (E_RNA) where: Base-Base interactions energy: -234.593 where: short stacking energy: -113.219 Base-Backbone interact. energy: -1.158 local terms energy: -135.754327 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -378.337995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.337995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.337995 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -113.358 Base-Backbone interact. energy: -0.255 local terms energy: -133.641202 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -32.764 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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -361.672179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.672179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.672179 (E_RNA) where: Base-Base interactions energy: -225.461 where: short stacking energy: -110.757 Base-Backbone interact. energy: -1.511 local terms energy: -134.700721 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -19.314 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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -309.913300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.913300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.913300 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -88.304 Base-Backbone interact. energy: -1.286 local terms energy: -103.741959 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -195.780903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.780903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.780903 (E_RNA) where: Base-Base interactions energy: -102.457 where: short stacking energy: -73.890 Base-Backbone interact. energy: 0.372 local terms energy: -93.695495 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -246.393369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.393369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.393369 (E_RNA) where: Base-Base interactions energy: -138.465 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.434 local terms energy: -107.493440 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -186.695562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.695562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.695562 (E_RNA) where: Base-Base interactions energy: -99.900 where: short stacking energy: -49.637 Base-Backbone interact. energy: 2.376 local terms energy: -89.170844 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: 2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -141.835287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.835287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.835287 (E_RNA) where: Base-Base interactions energy: -52.296 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.127 local terms energy: -89.411773 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -139.185863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.185863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.185863 (E_RNA) where: Base-Base interactions energy: -62.804 where: short stacking energy: -43.070 Base-Backbone interact. energy: -0.219 local terms energy: -76.162803 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -474.848382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.848382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.848382 (E_RNA) where: Base-Base interactions energy: -321.970 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.326 local terms energy: -152.553152 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -372.945039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.945039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.945039 (E_RNA) where: Base-Base interactions energy: -240.611 where: short stacking energy: -109.259 Base-Backbone interact. energy: -0.442 local terms energy: -131.892090 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -445.641863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.641863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.641863 (E_RNA) where: Base-Base interactions energy: -310.266 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.732 local terms energy: -134.644685 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -329.405801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.405801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.405801 (E_RNA) where: Base-Base interactions energy: -216.121 where: short stacking energy: -101.230 Base-Backbone interact. energy: -1.059 local terms energy: -112.225989 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -14.980 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: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -325.244738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.244738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.244738 (E_RNA) where: Base-Base interactions energy: -206.956 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.134 local terms energy: -118.155015 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -178.915051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.915051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.915051 (E_RNA) where: Base-Base interactions energy: -88.766 where: short stacking energy: -57.445 Base-Backbone interact. energy: -1.620 local terms energy: -88.529216 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -285.130613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.130613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.130613 (E_RNA) where: Base-Base interactions energy: -181.258 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.639 local terms energy: -103.233167 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -17.358 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -190.980668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.980668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.980668 (E_RNA) where: Base-Base interactions energy: -86.048 where: short stacking energy: -48.546 Base-Backbone interact. energy: 0.745 local terms energy: -105.677594 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -5.921 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -152.430578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.430578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.430578 (E_RNA) where: Base-Base interactions energy: -67.351 where: short stacking energy: -53.353 Base-Backbone interact. energy: -0.222 local terms energy: -84.857308 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -2.632 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -138.837789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.837789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.837789 (E_RNA) where: Base-Base interactions energy: -68.555 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.230 local terms energy: -70.051991 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -472.790159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.790159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790159 (E_RNA) where: Base-Base interactions energy: -315.854 where: short stacking energy: -150.562 Base-Backbone interact. energy: -1.195 local terms energy: -155.740842 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -465.844680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.844680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.844680 (E_RNA) where: Base-Base interactions energy: -313.754 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.921 local terms energy: -151.169553 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -365.848873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.848873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.848873 (E_RNA) where: Base-Base interactions energy: -245.644 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.187 local terms energy: -120.017758 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -29.761 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -371.145733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.145733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.145733 (E_RNA) where: Base-Base interactions energy: -245.446 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.161 local terms energy: -125.538624 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -333.774949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.774949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.774949 (E_RNA) where: Base-Base interactions energy: -203.939 where: short stacking energy: -95.235 Base-Backbone interact. energy: -0.355 local terms energy: -129.480715 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -280.979213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.979213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.979213 (E_RNA) where: Base-Base interactions energy: -168.079 where: short stacking energy: -80.169 Base-Backbone interact. energy: 1.046 local terms energy: -113.946298 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -17.583 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -178.322574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.322574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.322574 (E_RNA) where: Base-Base interactions energy: -75.392 where: short stacking energy: -56.143 Base-Backbone interact. energy: -0.990 local terms energy: -101.940892 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -208.019330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.019330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.019330 (E_RNA) where: Base-Base interactions energy: -103.900 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.630 local terms energy: -103.488777 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -11.393 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -143.527329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.527329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.527329 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -48.500 Base-Backbone interact. energy: -0.112 local terms energy: -94.028873 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -125.291798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.291798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.291798 (E_RNA) where: Base-Base interactions energy: -37.129 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.298 local terms energy: -87.864795 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: 1.742 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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -488.177060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.177060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.177060 (E_RNA) where: Base-Base interactions energy: -323.738 where: short stacking energy: -149.155 Base-Backbone interact. energy: -1.064 local terms energy: -163.375362 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.090 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -470.596444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.596444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.596444 (E_RNA) where: Base-Base interactions energy: -317.177 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.531 local terms energy: -152.887600 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -361.054796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.054796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.054796 (E_RNA) where: Base-Base interactions energy: -228.557 where: short stacking energy: -90.901 Base-Backbone interact. energy: -1.518 local terms energy: -130.980438 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -16.381 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -393.933815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.933815 (E_RNA) where: Base-Base interactions energy: -265.797 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.477 local terms energy: -127.659944 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -16.370 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -308.753966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.753966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.753966 (E_RNA) where: Base-Base interactions energy: -178.984 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.201 local terms energy: -129.568999 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -304.401528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.401528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.401528 (E_RNA) where: Base-Base interactions energy: -192.163 where: short stacking energy: -89.841 Base-Backbone interact. energy: -0.400 local terms energy: -111.837978 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -15.463 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -191.444148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.444148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.444148 (E_RNA) where: Base-Base interactions energy: -72.117 where: short stacking energy: -51.005 Base-Backbone interact. energy: -1.753 local terms energy: -117.573652 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -159.610783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.610783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.610783 (E_RNA) where: Base-Base interactions energy: -71.265 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.757 local terms energy: -87.589287 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -137.726027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.726027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.726027 (E_RNA) where: Base-Base interactions energy: -51.436 where: short stacking energy: -48.566 Base-Backbone interact. energy: -0.896 local terms energy: -85.393761 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -0.943 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -147.423485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.423485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.423485 (E_RNA) where: Base-Base interactions energy: -64.044 where: short stacking energy: -55.882 Base-Backbone interact. energy: -1.184 local terms energy: -82.195950 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -484.143516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.143516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.143516 (E_RNA) where: Base-Base interactions energy: -318.241 where: short stacking energy: -146.125 Base-Backbone interact. energy: 0.027 local terms energy: -165.929725 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -42.837 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -471.391301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.391301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.391301 (E_RNA) where: Base-Base interactions energy: -323.852 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.102 local terms energy: -147.437398 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -368.133091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.133091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.133091 (E_RNA) where: Base-Base interactions energy: -239.988 where: short stacking energy: -116.045 Base-Backbone interact. energy: -0.301 local terms energy: -127.843384 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -391.764435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.764435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.764435 (E_RNA) where: Base-Base interactions energy: -261.301 where: short stacking energy: -116.322 Base-Backbone interact. energy: 1.334 local terms energy: -131.797301 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -303.823931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.823931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.823931 (E_RNA) where: Base-Base interactions energy: -197.778 where: short stacking energy: -93.460 Base-Backbone interact. energy: -1.230 local terms energy: -104.815621 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -298.252510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.252510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.252510 (E_RNA) where: Base-Base interactions energy: -172.887 where: short stacking energy: -90.751 Base-Backbone interact. energy: -0.952 local terms energy: -124.413972 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -176.362573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.362573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.362573 (E_RNA) where: Base-Base interactions energy: -87.228 where: short stacking energy: -62.216 Base-Backbone interact. energy: 0.128 local terms energy: -89.262324 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -157.490092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.490092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.490092 (E_RNA) where: Base-Base interactions energy: -54.439 where: short stacking energy: -44.871 Base-Backbone interact. energy: -1.804 local terms energy: -101.246899 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -159.229868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.229868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.229868 (E_RNA) where: Base-Base interactions energy: -77.227 where: short stacking energy: -43.011 Base-Backbone interact. energy: 0.286 local terms energy: -82.289627 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -135.530488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.530488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.530488 (E_RNA) where: Base-Base interactions energy: -47.168 where: short stacking energy: -45.559 Base-Backbone interact. energy: -0.317 local terms energy: -88.045563 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -470.200585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.200585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.200585 (E_RNA) where: Base-Base interactions energy: -319.947 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.507 local terms energy: -149.746771 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -40.596 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: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -468.729601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.729601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.729601 (E_RNA) where: Base-Base interactions energy: -317.592 where: short stacking energy: -150.895 Base-Backbone interact. energy: 1.420 local terms energy: -152.557704 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -405.298375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.298375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.298375 (E_RNA) where: Base-Base interactions energy: -271.586 where: short stacking energy: -116.349 Base-Backbone interact. energy: -0.390 local terms energy: -133.322092 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -403.188181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.188181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.188181 (E_RNA) where: Base-Base interactions energy: -268.995 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.171 local terms energy: -134.022243 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -264.672444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.672444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.672444 (E_RNA) where: Base-Base interactions energy: -137.157 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.224 local terms energy: -127.291949 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -281.152084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.152084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.152084 (E_RNA) where: Base-Base interactions energy: -173.624 where: short stacking energy: -85.731 Base-Backbone interact. energy: 3.691 local terms energy: -111.219413 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -193.616984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.616984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.616984 (E_RNA) where: Base-Base interactions energy: -88.145 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.733 local terms energy: -104.738570 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -153.467294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.467294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.467294 (E_RNA) where: Base-Base interactions energy: -66.536 where: short stacking energy: -43.764 Base-Backbone interact. energy: 1.289 local terms energy: -88.220162 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -135.806214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.806214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.806214 (E_RNA) where: Base-Base interactions energy: -64.147 where: short stacking energy: -42.565 Base-Backbone interact. energy: 0.275 local terms energy: -71.934690 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: 4.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -136.514852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.514852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.514852 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -44.843 Base-Backbone interact. energy: -0.322 local terms energy: -86.046722 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -467.276414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.276414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.276414 (E_RNA) where: Base-Base interactions energy: -314.303 where: short stacking energy: -147.742 Base-Backbone interact. energy: 0.264 local terms energy: -153.237679 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -42.275 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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -467.619140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.619140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.619140 (E_RNA) where: Base-Base interactions energy: -311.436 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.310 local terms energy: -155.872262 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -417.260966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.260966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.260966 (E_RNA) where: Base-Base interactions energy: -285.638 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.128 local terms energy: -131.494390 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -404.870158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.870158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.870158 (E_RNA) where: Base-Base interactions energy: -266.621 where: short stacking energy: -128.928 Base-Backbone interact. energy: -0.795 local terms energy: -137.454347 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -264.025315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.025315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.025315 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -82.761 Base-Backbone interact. energy: 0.046 local terms energy: -116.059927 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -289.942232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.942232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.942232 (E_RNA) where: Base-Base interactions energy: -173.145 where: short stacking energy: -90.697 Base-Backbone interact. energy: -0.366 local terms energy: -116.431496 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -187.787280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.787280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.787280 (E_RNA) where: Base-Base interactions energy: -90.118 where: short stacking energy: -59.144 Base-Backbone interact. energy: 0.821 local terms energy: -98.489688 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -168.015505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.015505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.015505 (E_RNA) where: Base-Base interactions energy: -67.097 where: short stacking energy: -65.347 Base-Backbone interact. energy: -0.226 local terms energy: -100.692643 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -132.440836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.440836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.440836 (E_RNA) where: Base-Base interactions energy: -41.763 where: short stacking energy: -39.641 Base-Backbone interact. energy: -0.544 local terms energy: -90.134417 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -3.832 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: 17 Temperature: 1.350000 Total energy: -134.053878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.053878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.053878 (E_RNA) where: Base-Base interactions energy: -41.532 where: short stacking energy: -40.795 Base-Backbone interact. energy: -0.190 local terms energy: -92.332144 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -478.201925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.201925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.201925 (E_RNA) where: Base-Base interactions energy: -329.358 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.014 local terms energy: -148.830295 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -47.927 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -460.513220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.513220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.513220 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.093 local terms energy: -148.831303 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -400.688925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.688925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.688925 (E_RNA) where: Base-Base interactions energy: -271.362 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.269 local terms energy: -129.057981 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -412.397971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.397971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.397971 (E_RNA) where: Base-Base interactions energy: -276.460 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.071 local terms energy: -135.867486 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -36.832 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -262.522236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.522236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.522236 (E_RNA) where: Base-Base interactions energy: -138.679 where: short stacking energy: -74.539 Base-Backbone interact. energy: -0.199 local terms energy: -123.644052 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -286.093250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.093250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.093250 (E_RNA) where: Base-Base interactions energy: -167.470 where: short stacking energy: -92.923 Base-Backbone interact. energy: -0.311 local terms energy: -118.312280 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -27.682 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -185.789427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.789427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.789427 (E_RNA) where: Base-Base interactions energy: -78.053 where: short stacking energy: -61.325 Base-Backbone interact. energy: -0.301 local terms energy: -107.435408 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -157.352146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.352146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.352146 (E_RNA) where: Base-Base interactions energy: -72.593 where: short stacking energy: -56.687 Base-Backbone interact. energy: -0.728 local terms energy: -84.031954 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -135.038150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.038150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.038150 (E_RNA) where: Base-Base interactions energy: -48.305 where: short stacking energy: -47.391 Base-Backbone interact. energy: -1.485 local terms energy: -85.248825 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -10.070 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -153.225237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.225237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.225237 (E_RNA) where: Base-Base interactions energy: -69.095 where: short stacking energy: -63.529 Base-Backbone interact. energy: -0.702 local terms energy: -83.427482 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -3.808 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: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -486.449559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.449559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.449559 (E_RNA) where: Base-Base interactions energy: -328.034 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.366 local terms energy: -158.049148 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -466.333993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.333993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.333993 (E_RNA) where: Base-Base interactions energy: -323.831 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.002 local terms energy: -142.501531 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -38.004 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: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -408.392822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.392822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.392822 (E_RNA) where: Base-Base interactions energy: -287.681 where: short stacking energy: -113.731 Base-Backbone interact. energy: 0.587 local terms energy: -121.298639 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -419.982831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.982831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.982831 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.058 local terms energy: -144.809175 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -293.029486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.029486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.029486 (E_RNA) where: Base-Base interactions energy: -175.392 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.294 local terms energy: -117.343825 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -23.848 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: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -279.515758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.515758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.515758 (E_RNA) where: Base-Base interactions energy: -174.003 where: short stacking energy: -85.367 Base-Backbone interact. energy: 0.298 local terms energy: -105.810907 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -151.697534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.697534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.697534 (E_RNA) where: Base-Base interactions energy: -56.336 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.963 local terms energy: -94.399206 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -3.954 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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -152.828744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.828744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.828744 (E_RNA) where: Base-Base interactions energy: -64.382 where: short stacking energy: -36.868 Base-Backbone interact. energy: -0.172 local terms energy: -88.274852 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -137.129484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.129484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.129484 (E_RNA) where: Base-Base interactions energy: -46.010 where: short stacking energy: -37.580 Base-Backbone interact. energy: -0.559 local terms energy: -90.560348 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -152.279133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.279133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.279133 (E_RNA) where: Base-Base interactions energy: -77.013 where: short stacking energy: -48.065 Base-Backbone interact. energy: 1.423 local terms energy: -76.688744 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -493.240746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.240746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.240746 (E_RNA) where: Base-Base interactions energy: -343.730 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.003 local terms energy: -149.508091 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.079 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -461.900098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.900098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.900098 (E_RNA) where: Base-Base interactions energy: -310.572 where: short stacking energy: -140.744 Base-Backbone interact. energy: -0.643 local terms energy: -150.684482 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -453.009905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.009905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.009905 (E_RNA) where: Base-Base interactions energy: -297.421 where: short stacking energy: -133.721 Base-Backbone interact. energy: -0.607 local terms energy: -154.982176 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -43.212 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: 20 Temperature: 1.050000 Total energy: -413.067030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.067030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.067030 (E_RNA) where: Base-Base interactions energy: -292.424 where: short stacking energy: -115.156 Base-Backbone interact. energy: -1.249 local terms energy: -119.394130 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -22.861 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: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -298.303093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.303093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.303093 (E_RNA) where: Base-Base interactions energy: -192.748 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.196 local terms energy: -105.358986 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -271.129536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.129536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.129536 (E_RNA) where: Base-Base interactions energy: -167.026 where: short stacking energy: -92.066 Base-Backbone interact. energy: 1.723 local terms energy: -105.826374 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -10.090 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -174.336121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.336121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.336121 (E_RNA) where: Base-Base interactions energy: -72.471 where: short stacking energy: -60.682 Base-Backbone interact. energy: 0.539 local terms energy: -102.403997 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -10.905 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: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -159.979080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.979080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.979080 (E_RNA) where: Base-Base interactions energy: -86.195 where: short stacking energy: -55.997 Base-Backbone interact. energy: -2.256 local terms energy: -71.527959 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -157.054834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.054834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.054834 (E_RNA) where: Base-Base interactions energy: -56.430 where: short stacking energy: -53.997 Base-Backbone interact. energy: -0.180 local terms energy: -100.445091 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -131.500009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.500009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.500009 (E_RNA) where: Base-Base interactions energy: -46.280 where: short stacking energy: -44.728 Base-Backbone interact. energy: 0.494 local terms energy: -85.714394 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -476.937825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.937825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.937825 (E_RNA) where: Base-Base interactions energy: -324.211 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.829 local terms energy: -151.898080 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -452.595372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.595372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595372 (E_RNA) where: Base-Base interactions energy: -295.685 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.052 local terms energy: -156.858322 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -454.654064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.654064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.654064 (E_RNA) where: Base-Base interactions energy: -307.410 where: short stacking energy: -132.094 Base-Backbone interact. energy: -0.686 local terms energy: -146.558459 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -390.779212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.779212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.779212 (E_RNA) where: Base-Base interactions energy: -264.768 where: short stacking energy: -105.821 Base-Backbone interact. energy: 1.789 local terms energy: -127.799928 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -327.755773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.755773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.755773 (E_RNA) where: Base-Base interactions energy: -210.051 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.491 local terms energy: -117.213295 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -261.739426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.739426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.739426 (E_RNA) where: Base-Base interactions energy: -137.820 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.313 local terms energy: -123.606082 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -25.730 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: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -157.004747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.004747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.004747 (E_RNA) where: Base-Base interactions energy: -61.987 where: short stacking energy: -61.987 Base-Backbone interact. energy: 1.825 local terms energy: -96.842052 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -152.701198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.701198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.701198 (E_RNA) where: Base-Base interactions energy: -60.253 where: short stacking energy: -50.401 Base-Backbone interact. energy: -0.702 local terms energy: -91.746451 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -7.184 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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -138.573851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.573851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.573851 (E_RNA) where: Base-Base interactions energy: -48.796 where: short stacking energy: -37.521 Base-Backbone interact. energy: -0.723 local terms energy: -89.055410 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -134.772392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.772392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.772392 (E_RNA) where: Base-Base interactions energy: -62.207 where: short stacking energy: -56.445 Base-Backbone interact. energy: -0.175 local terms energy: -72.390158 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -8.161 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: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -476.726088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.726088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.726088 (E_RNA) where: Base-Base interactions energy: -321.391 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.126 local terms energy: -155.209622 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -424.287735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.287735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.287735 (E_RNA) where: Base-Base interactions energy: -274.660 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.265 local terms energy: -149.363117 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -446.872356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.872356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.872356 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -135.929 Base-Backbone interact. energy: -0.352 local terms energy: -141.113539 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -393.776748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.776748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.776748 (E_RNA) where: Base-Base interactions energy: -273.150 where: short stacking energy: -110.001 Base-Backbone interact. energy: 1.078 local terms energy: -121.705261 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -259.224248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.224248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.224248 (E_RNA) where: Base-Base interactions energy: -147.088 where: short stacking energy: -98.012 Base-Backbone interact. energy: -1.603 local terms energy: -110.533231 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -330.485586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.485586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.485586 (E_RNA) where: Base-Base interactions energy: -207.058 where: short stacking energy: -94.421 Base-Backbone interact. energy: 0.413 local terms energy: -123.840870 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -29.548 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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -173.647540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.647540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.647540 (E_RNA) where: Base-Base interactions energy: -87.441 where: short stacking energy: -58.541 Base-Backbone interact. energy: 1.054 local terms energy: -87.260070 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -5.272 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -161.317856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.317856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.317856 (E_RNA) where: Base-Base interactions energy: -69.076 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.034 local terms energy: -92.207440 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -17.535 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: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -133.644947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.644947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.644947 (E_RNA) where: Base-Base interactions energy: -52.750 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.756 local terms energy: -80.138873 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: 8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -146.796453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.796453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.796453 (E_RNA) where: Base-Base interactions energy: -70.589 where: short stacking energy: -49.230 Base-Backbone interact. energy: -1.008 local terms energy: -75.199733 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: 5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -480.222140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.222140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.222140 (E_RNA) where: Base-Base interactions energy: -318.732 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.019 local terms energy: -161.471006 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -457.317240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.317240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.317240 (E_RNA) where: Base-Base interactions energy: -304.273 where: short stacking energy: -134.859 Base-Backbone interact. energy: 0.061 local terms energy: -153.105665 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -39.064 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -445.594900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.594900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.594900 (E_RNA) where: Base-Base interactions energy: -296.996 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.332 local terms energy: -148.266219 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -42.421 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -385.286403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.286403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.286403 (E_RNA) where: Base-Base interactions energy: -252.515 where: short stacking energy: -104.462 Base-Backbone interact. energy: -2.938 local terms energy: -129.833654 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -269.866007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.866007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.866007 (E_RNA) where: Base-Base interactions energy: -157.335 where: short stacking energy: -89.319 Base-Backbone interact. energy: -0.202 local terms energy: -112.328725 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -298.821434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.821434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.821434 (E_RNA) where: Base-Base interactions energy: -174.371 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.358 local terms energy: -124.092447 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -18.760 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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -172.651480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.651480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.651480 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -65.042 Base-Backbone interact. energy: 0.089 local terms energy: -100.613195 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -146.452965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.452965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.452965 (E_RNA) where: Base-Base interactions energy: -47.277 where: short stacking energy: -49.549 Base-Backbone interact. energy: -1.350 local terms energy: -97.825554 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -127.520729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.520729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.520729 (E_RNA) where: Base-Base interactions energy: -44.852 where: short stacking energy: -40.326 Base-Backbone interact. energy: -0.584 local terms energy: -82.084655 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -134.950057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.950057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.950057 (E_RNA) where: Base-Base interactions energy: -45.734 where: short stacking energy: -42.132 Base-Backbone interact. energy: 0.629 local terms energy: -89.845278 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -474.870789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.870789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.870789 (E_RNA) where: Base-Base interactions energy: -312.888 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.001 local terms energy: -161.982672 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -467.986876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.986876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.986876 (E_RNA) where: Base-Base interactions energy: -325.287 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.659 local terms energy: -142.041438 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -449.244465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.244465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.244465 (E_RNA) where: Base-Base interactions energy: -297.362 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.471 local terms energy: -151.410873 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -407.091818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.091818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.091818 (E_RNA) where: Base-Base interactions energy: -285.302 where: short stacking energy: -120.215 Base-Backbone interact. energy: 1.249 local terms energy: -123.039152 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -304.702889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.702889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.702889 (E_RNA) where: Base-Base interactions energy: -181.652 where: short stacking energy: -95.122 Base-Backbone interact. energy: -1.928 local terms energy: -121.123014 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -253.811046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.811046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.811046 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -81.143 Base-Backbone interact. energy: -1.116 local terms energy: -113.205909 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -151.410400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.410400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.410400 (E_RNA) where: Base-Base interactions energy: -46.135 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.113 local terms energy: -105.162184 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -159.592452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.592452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.592452 (E_RNA) where: Base-Base interactions energy: -61.567 where: short stacking energy: -59.012 Base-Backbone interact. energy: -0.366 local terms energy: -97.659843 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -147.936284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.936284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.936284 (E_RNA) where: Base-Base interactions energy: -62.994 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.329 local terms energy: -84.613142 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -148.319131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.319131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.319131 (E_RNA) where: Base-Base interactions energy: -52.490 where: short stacking energy: -40.528 Base-Backbone interact. energy: -0.367 local terms energy: -95.462426 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -481.246726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.246726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.246726 (E_RNA) where: Base-Base interactions energy: -326.650 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.430 local terms energy: -154.166883 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -460.523225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.523225 (E_RNA) where: Base-Base interactions energy: -299.015 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.348 local terms energy: -161.160441 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -457.962714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.962714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.962714 (E_RNA) where: Base-Base interactions energy: -319.034 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.392 local terms energy: -138.536064 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -392.918522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.918522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.918522 (E_RNA) where: Base-Base interactions energy: -283.697 where: short stacking energy: -120.435 Base-Backbone interact. energy: 3.404 local terms energy: -112.625046 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -27.573 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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -292.680818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.680818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.680818 (E_RNA) where: Base-Base interactions energy: -183.905 where: short stacking energy: -85.012 Base-Backbone interact. energy: -1.400 local terms energy: -107.375886 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -23.583 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: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -249.788656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.788656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.788656 (E_RNA) where: Base-Base interactions energy: -136.678 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.187 local terms energy: -112.924231 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -160.033219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.033219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.033219 (E_RNA) where: Base-Base interactions energy: -65.397 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.145 local terms energy: -94.490788 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -147.062614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.062614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.062614 (E_RNA) where: Base-Base interactions energy: -50.241 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.477 local terms energy: -96.344410 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -144.919305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.919305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.919305 (E_RNA) where: Base-Base interactions energy: -70.178 where: short stacking energy: -45.818 Base-Backbone interact. energy: 0.274 local terms energy: -75.014910 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -128.591495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.591495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.591495 (E_RNA) where: Base-Base interactions energy: -46.931 where: short stacking energy: -26.338 Base-Backbone interact. energy: -0.262 local terms energy: -81.398187 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: 3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -481.534120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.534120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.534120 (E_RNA) where: Base-Base interactions energy: -314.905 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.540 local terms energy: -166.088721 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -459.338674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.338674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.338674 (E_RNA) where: Base-Base interactions energy: -305.768 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.241 local terms energy: -153.329656 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.800 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -451.128457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.128457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.128457 (E_RNA) where: Base-Base interactions energy: -311.364 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.028 local terms energy: -139.735786 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -371.342195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.342195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.342195 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -107.722 Base-Backbone interact. energy: -0.728 local terms energy: -103.675751 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -299.550312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.550312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.550312 (E_RNA) where: Base-Base interactions energy: -176.656 where: short stacking energy: -96.887 Base-Backbone interact. energy: -1.591 local terms energy: -121.303126 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -245.821593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.821593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.821593 (E_RNA) where: Base-Base interactions energy: -132.671 where: short stacking energy: -78.247 Base-Backbone interact. energy: -0.777 local terms energy: -112.373661 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -182.134049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.134049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.134049 (E_RNA) where: Base-Base interactions energy: -78.072 where: short stacking energy: -53.931 Base-Backbone interact. energy: 0.931 local terms energy: -104.993125 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -173.516190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.516190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.516190 (E_RNA) where: Base-Base interactions energy: -62.009 where: short stacking energy: -62.009 Base-Backbone interact. energy: -0.924 local terms energy: -110.583704 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -22.242 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: 26 Temperature: 1.300000 Total energy: -139.910361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.910361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.910361 (E_RNA) where: Base-Base interactions energy: -53.616 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.514 local terms energy: -85.780053 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -137.143167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.143167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.143167 (E_RNA) where: Base-Base interactions energy: -50.174 where: short stacking energy: -48.995 Base-Backbone interact. energy: 0.046 local terms energy: -87.014891 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: 1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -471.692627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.692627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.692627 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.402 local terms energy: -151.218825 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -465.783374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.783374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.783374 (E_RNA) where: Base-Base interactions energy: -304.701 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.404 local terms energy: -160.678332 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -464.676688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.676688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.676688 (E_RNA) where: Base-Base interactions energy: -313.120 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.308 local terms energy: -151.247753 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.951 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -402.385742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.385742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.385742 (E_RNA) where: Base-Base interactions energy: -263.133 where: short stacking energy: -107.342 Base-Backbone interact. energy: 0.473 local terms energy: -139.726057 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -283.835361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.835361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.835361 (E_RNA) where: Base-Base interactions energy: -166.479 where: short stacking energy: -80.931 Base-Backbone interact. energy: -0.193 local terms energy: -117.163390 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -253.512421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.512421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.512421 (E_RNA) where: Base-Base interactions energy: -150.655 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.921 local terms energy: -101.936282 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -162.896605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.896605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.896605 (E_RNA) where: Base-Base interactions energy: -65.397 where: short stacking energy: -48.942 Base-Backbone interact. energy: -1.158 local terms energy: -96.341926 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -161.113274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.113274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.113274 (E_RNA) where: Base-Base interactions energy: -72.078 where: short stacking energy: -68.907 Base-Backbone interact. energy: 0.419 local terms energy: -89.454378 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -171.856506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.856506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.856506 (E_RNA) where: Base-Base interactions energy: -76.631 where: short stacking energy: -47.626 Base-Backbone interact. energy: -0.524 local terms energy: -94.702145 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -7.465 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -129.716387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.716387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.716387 (E_RNA) where: Base-Base interactions energy: -53.131 where: short stacking energy: -44.235 Base-Backbone interact. energy: -0.290 local terms energy: -76.294703 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -463.507275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.507275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.507275 (E_RNA) where: Base-Base interactions energy: -302.962 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.706 local terms energy: -159.839807 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -46.791 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -463.260724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.260724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.260724 (E_RNA) where: Base-Base interactions energy: -308.554 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.026 local terms energy: -154.680490 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -459.943100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.943100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.943100 (E_RNA) where: Base-Base interactions energy: -307.273 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.101 local terms energy: -152.568859 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -419.746163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.746163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.746163 (E_RNA) where: Base-Base interactions energy: -289.136 where: short stacking energy: -121.797 Base-Backbone interact. energy: -0.194 local terms energy: -130.415804 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -285.534544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.534544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.534544 (E_RNA) where: Base-Base interactions energy: -169.121 where: short stacking energy: -97.504 Base-Backbone interact. energy: -0.669 local terms energy: -115.744951 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -17.632 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: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -247.897367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.897367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.897367 (E_RNA) where: Base-Base interactions energy: -146.607 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.914 local terms energy: -100.375740 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -175.720480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.720480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.720480 (E_RNA) where: Base-Base interactions energy: -65.844 where: short stacking energy: -57.358 Base-Backbone interact. energy: -0.152 local terms energy: -109.724830 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -157.776467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.776467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.776467 (E_RNA) where: Base-Base interactions energy: -57.487 where: short stacking energy: -54.476 Base-Backbone interact. energy: -0.279 local terms energy: -100.009984 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -137.111833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.111833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.111833 (E_RNA) where: Base-Base interactions energy: -47.749 where: short stacking energy: -38.596 Base-Backbone interact. energy: 0.480 local terms energy: -89.843577 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: 6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -153.376057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.376057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.376057 (E_RNA) where: Base-Base interactions energy: -75.289 where: short stacking energy: -50.215 Base-Backbone interact. energy: -0.267 local terms energy: -77.820230 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -455.676435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.676435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.676435 (E_RNA) where: Base-Base interactions energy: -306.479 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.578 local terms energy: -148.620103 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -469.483497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.483497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.483497 (E_RNA) where: Base-Base interactions energy: -316.382 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.002 local terms energy: -153.099787 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -474.058628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.058628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.058628 (E_RNA) where: Base-Base interactions energy: -327.459 where: short stacking energy: -141.352 Base-Backbone interact. energy: -0.345 local terms energy: -146.254412 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -41.965 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -398.920380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.920380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.920380 (E_RNA) where: Base-Base interactions energy: -284.425 where: short stacking energy: -114.720 Base-Backbone interact. energy: 0.327 local terms energy: -114.822670 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -2.279 tors. eta vs tors. theta energy: -30.910 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: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -279.323229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.323229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.323229 (E_RNA) where: Base-Base interactions energy: -164.232 where: short stacking energy: -90.980 Base-Backbone interact. energy: -0.510 local terms energy: -114.580964 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -256.289938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.289938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.289938 (E_RNA) where: Base-Base interactions energy: -138.253 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.973 local terms energy: -117.064497 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -17.568 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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -253.027278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.027278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.027278 (E_RNA) where: Base-Base interactions energy: -139.202 where: short stacking energy: -81.032 Base-Backbone interact. energy: -1.087 local terms energy: -112.738640 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -153.427504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.427504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.427504 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -50.217 Base-Backbone interact. energy: -1.020 local terms energy: -80.279705 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -147.857765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.857765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.857765 (E_RNA) where: Base-Base interactions energy: -59.690 where: short stacking energy: -57.653 Base-Backbone interact. energy: 0.191 local terms energy: -88.358780 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -3.276 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -152.950977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.950977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.950977 (E_RNA) where: Base-Base interactions energy: -74.244 where: short stacking energy: -50.244 Base-Backbone interact. energy: 0.550 local terms energy: -79.257038 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -455.470916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.470916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.470916 (E_RNA) where: Base-Base interactions energy: -305.507 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.250 local terms energy: -149.714284 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -460.652383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.652383 (E_RNA) where: Base-Base interactions energy: -307.428 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.017 local terms energy: -153.207963 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -462.679992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.679992 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.878 local terms energy: -152.268212 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.236 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -382.654670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.654670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.654670 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -110.916 Base-Backbone interact. energy: -1.258 local terms energy: -125.755544 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -288.861021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.861021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.861021 (E_RNA) where: Base-Base interactions energy: -173.963 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.354 local terms energy: -114.544440 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -18.528 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: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -261.195218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.195218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.195218 (E_RNA) where: Base-Base interactions energy: -151.913 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.329 local terms energy: -108.952992 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -248.077941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.077941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.077941 (E_RNA) where: Base-Base interactions energy: -147.482 where: short stacking energy: -72.630 Base-Backbone interact. energy: -0.390 local terms energy: -100.206429 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -144.563166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.563166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.563166 (E_RNA) where: Base-Base interactions energy: -56.126 where: short stacking energy: -44.016 Base-Backbone interact. energy: -1.691 local terms energy: -86.745714 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -144.104159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.104159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.104159 (E_RNA) where: Base-Base interactions energy: -50.797 where: short stacking energy: -41.169 Base-Backbone interact. energy: 3.802 local terms energy: -97.109092 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -123.772370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.772370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.772370 (E_RNA) where: Base-Base interactions energy: -37.802 where: short stacking energy: -31.253 Base-Backbone interact. energy: 0.043 local terms energy: -86.013009 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -1.185 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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -455.413469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.413469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.413469 (E_RNA) where: Base-Base interactions energy: -293.384 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.051 local terms energy: -161.978953 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -461.493688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.493688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.493688 (E_RNA) where: Base-Base interactions energy: -318.253 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.633 local terms energy: -142.607340 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -36.486 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: 31 Temperature: 1.000000 Total energy: -452.947332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.947332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.947332 (E_RNA) where: Base-Base interactions energy: -312.178 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.076 local terms energy: -140.693646 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -37.659 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -395.014682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.014682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.014682 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.811 local terms energy: -121.779560 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -30.790 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -276.382642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.382642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.382642 (E_RNA) where: Base-Base interactions energy: -153.855 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.841 local terms energy: -121.686310 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -252.954466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.954466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.954466 (E_RNA) where: Base-Base interactions energy: -136.239 where: short stacking energy: -75.671 Base-Backbone interact. energy: -0.312 local terms energy: -116.402734 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -12.674 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -257.919252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.919252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.919252 (E_RNA) where: Base-Base interactions energy: -142.608 where: short stacking energy: -62.485 Base-Backbone interact. energy: -0.629 local terms energy: -114.681845 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -10.577 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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -171.387448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.387448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.387448 (E_RNA) where: Base-Base interactions energy: -85.455 where: short stacking energy: -66.758 Base-Backbone interact. energy: -0.482 local terms energy: -85.450595 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -152.444811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.444811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.444811 (E_RNA) where: Base-Base interactions energy: -49.711 where: short stacking energy: -47.847 Base-Backbone interact. energy: -1.113 local terms energy: -101.620195 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -147.189679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.189679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.189679 (E_RNA) where: Base-Base interactions energy: -57.667 where: short stacking energy: -55.359 Base-Backbone interact. energy: 0.476 local terms energy: -89.999257 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -6.086 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: 32 Temperature: 0.900000 Total energy: -471.541993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.541993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.541993 (E_RNA) where: Base-Base interactions energy: -325.175 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.153 local terms energy: -146.213900 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -39.530 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -442.608556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.608556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.608556 (E_RNA) where: Base-Base interactions energy: -299.246 where: short stacking energy: -135.227 Base-Backbone interact. energy: -1.041 local terms energy: -142.321610 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -461.714401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.714401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.714401 (E_RNA) where: Base-Base interactions energy: -308.882 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.049 local terms energy: -152.783568 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.534 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -407.619205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.619205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.619205 (E_RNA) where: Base-Base interactions energy: -285.634 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.692 local terms energy: -121.293173 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -31.334 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -282.534566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.534566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.534566 (E_RNA) where: Base-Base interactions energy: -169.958 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.308 local terms energy: -112.268361 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -230.181378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.181378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.181378 (E_RNA) where: Base-Base interactions energy: -124.060 where: short stacking energy: -71.615 Base-Backbone interact. energy: 0.324 local terms energy: -106.446069 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -269.248925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.248925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.248925 (E_RNA) where: Base-Base interactions energy: -151.787 where: short stacking energy: -82.730 Base-Backbone interact. energy: -2.408 local terms energy: -115.053434 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -219.583493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.583493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.583493 (E_RNA) where: Base-Base interactions energy: -128.537 where: short stacking energy: -59.690 Base-Backbone interact. energy: 4.157 local terms energy: -95.203698 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -4.429 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -131.636797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.636797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.636797 (E_RNA) where: Base-Base interactions energy: -35.415 where: short stacking energy: -28.900 Base-Backbone interact. energy: -0.015 local terms energy: -96.206762 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -21.517 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: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -144.765836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.765836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.765836 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -40.477 Base-Backbone interact. energy: 4.398 local terms energy: -80.732894 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -485.196913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.196913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.196913 (E_RNA) where: Base-Base interactions energy: -334.234 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.400 local terms energy: -150.562581 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -462.107425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.107425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.107425 (E_RNA) where: Base-Base interactions energy: -313.296 where: short stacking energy: -136.631 Base-Backbone interact. energy: 0.608 local terms energy: -149.419231 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -447.418197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.418197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.418197 (E_RNA) where: Base-Base interactions energy: -294.735 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.224 local terms energy: -152.459427 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.183 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -439.894865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.894865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.894865 (E_RNA) where: Base-Base interactions energy: -295.365 where: short stacking energy: -123.934 Base-Backbone interact. energy: -1.164 local terms energy: -143.365430 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -310.762784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.762784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.762784 (E_RNA) where: Base-Base interactions energy: -182.932 where: short stacking energy: -108.589 Base-Backbone interact. energy: -0.325 local terms energy: -127.505829 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -28.857 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -253.363011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.363011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.363011 (E_RNA) where: Base-Base interactions energy: -140.583 where: short stacking energy: -89.083 Base-Backbone interact. energy: -0.418 local terms energy: -112.361899 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -257.959725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.959725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.959725 (E_RNA) where: Base-Base interactions energy: -148.350 where: short stacking energy: -93.269 Base-Backbone interact. energy: 0.494 local terms energy: -110.104668 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -14.561 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -146.250952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.250952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.250952 (E_RNA) where: Base-Base interactions energy: -51.680 where: short stacking energy: -50.211 Base-Backbone interact. energy: -0.358 local terms energy: -94.213025 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: 0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -149.383460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.383460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.383460 (E_RNA) where: Base-Base interactions energy: -60.793 where: short stacking energy: -45.956 Base-Backbone interact. energy: 0.701 local terms energy: -89.291299 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: 2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -155.150980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.150980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.150980 (E_RNA) where: Base-Base interactions energy: -82.333 where: short stacking energy: -61.536 Base-Backbone interact. energy: -1.059 local terms energy: -71.759135 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -8.779 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -470.449039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.449039 (E_RNA) where: Base-Base interactions energy: -315.874 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.112 local terms energy: -154.463149 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -475.394493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.394493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.394493 (E_RNA) where: Base-Base interactions energy: -331.675 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.172 local terms energy: -143.548305 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -38.013 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -467.404367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.404367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.404367 (E_RNA) where: Base-Base interactions energy: -310.923 where: short stacking energy: -147.254 Base-Backbone interact. energy: -1.602 local terms energy: -154.879419 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -397.650212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.650212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.650212 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -96.011 Base-Backbone interact. energy: -1.139 local terms energy: -128.484292 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -30.806 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -267.703460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.703460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.703460 (E_RNA) where: Base-Base interactions energy: -160.067 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.149 local terms energy: -107.487204 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -285.599373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.599373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.599373 (E_RNA) where: Base-Base interactions energy: -168.733 where: short stacking energy: -102.547 Base-Backbone interact. energy: -0.087 local terms energy: -116.779060 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -28.126 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: 34 Temperature: 1.200000 Total energy: -255.161367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.161367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.161367 (E_RNA) where: Base-Base interactions energy: -157.180 where: short stacking energy: -79.857 Base-Backbone interact. energy: 0.176 local terms energy: -98.157999 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -159.053198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.053198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.053198 (E_RNA) where: Base-Base interactions energy: -76.025 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.356 local terms energy: -82.672026 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -1.522 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -164.420286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.420286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.420286 (E_RNA) where: Base-Base interactions energy: -91.353 where: short stacking energy: -69.305 Base-Backbone interact. energy: 0.468 local terms energy: -73.536062 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -11.118 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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -130.245381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.245381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.245381 (E_RNA) where: Base-Base interactions energy: -49.571 where: short stacking energy: -38.484 Base-Backbone interact. energy: -0.811 local terms energy: -79.862926 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -472.987924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.987924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.987924 (E_RNA) where: Base-Base interactions energy: -319.192 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.029 local terms energy: -153.767224 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -471.638295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.638295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.638295 (E_RNA) where: Base-Base interactions energy: -329.273 where: short stacking energy: -142.605 Base-Backbone interact. energy: -1.293 local terms energy: -141.072143 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -452.788745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.788745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.788745 (E_RNA) where: Base-Base interactions energy: -315.150 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.128 local terms energy: -137.510080 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -43.097 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -391.819372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.819372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.819372 (E_RNA) where: Base-Base interactions energy: -270.067 where: short stacking energy: -116.390 Base-Backbone interact. energy: -0.613 local terms energy: -121.139458 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -261.347884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.347884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.347884 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.384 local terms energy: -113.639244 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -310.690249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.690249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.690249 (E_RNA) where: Base-Base interactions energy: -193.916 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.146 local terms energy: -116.628373 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -246.222613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.222613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.222613 (E_RNA) where: Base-Base interactions energy: -140.314 where: short stacking energy: -66.593 Base-Backbone interact. energy: -1.142 local terms energy: -104.766914 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -14.217 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -165.461739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.461739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.461739 (E_RNA) where: Base-Base interactions energy: -81.981 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.233 local terms energy: -83.247785 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -139.616236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.616236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.616236 (E_RNA) where: Base-Base interactions energy: -47.044 where: short stacking energy: -45.750 Base-Backbone interact. energy: 3.580 local terms energy: -96.152104 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -9.697 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: 35 Temperature: 1.350000 Total energy: -128.414844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.414844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.414844 (E_RNA) where: Base-Base interactions energy: -45.297 where: short stacking energy: -41.784 Base-Backbone interact. energy: 0.155 local terms energy: -83.273561 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -486.710877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710877 (E_RNA) where: Base-Base interactions energy: -334.145 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.169 local terms energy: -152.397097 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.053 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -464.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269603 (E_RNA) where: Base-Base interactions energy: -305.637 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.007 local terms energy: -158.625357 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -452.523358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.523358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.523358 (E_RNA) where: Base-Base interactions energy: -305.638 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.018 local terms energy: -146.867387 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -45.510 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -394.617307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.617307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.617307 (E_RNA) where: Base-Base interactions energy: -264.702 where: short stacking energy: -108.774 Base-Backbone interact. energy: 1.275 local terms energy: -131.190427 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -30.589 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -315.130024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.130024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.130024 (E_RNA) where: Base-Base interactions energy: -193.922 where: short stacking energy: -107.199 Base-Backbone interact. energy: 0.020 local terms energy: -121.227790 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -29.503 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -246.659607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.659607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.659607 (E_RNA) where: Base-Base interactions energy: -144.440 where: short stacking energy: -67.561 Base-Backbone interact. energy: -0.391 local terms energy: -101.828874 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -254.062777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.062777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.062777 (E_RNA) where: Base-Base interactions energy: -140.489 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.353 local terms energy: -113.220981 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -16.949 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -198.931417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.931417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.931417 (E_RNA) where: Base-Base interactions energy: -113.076 where: short stacking energy: -54.071 Base-Backbone interact. energy: -0.311 local terms energy: -85.544948 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -138.394846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.394846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.394846 (E_RNA) where: Base-Base interactions energy: -53.738 where: short stacking energy: -44.454 Base-Backbone interact. energy: -0.844 local terms energy: -83.813149 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -144.579842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.579842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.579842 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -49.901 Base-Backbone interact. energy: 0.264 local terms energy: -95.950090 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -495.014200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.014200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.014200 (E_RNA) where: Base-Base interactions energy: -336.216 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.574 local terms energy: -158.224303 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -42.914 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -455.232777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.232777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.232777 (E_RNA) where: Base-Base interactions energy: -309.939 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.104 local terms energy: -145.189457 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -430.560137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.560137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.560137 (E_RNA) where: Base-Base interactions energy: -288.475 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.297 local terms energy: -141.787837 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -395.159638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.159638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.159638 (E_RNA) where: Base-Base interactions energy: -265.111 where: short stacking energy: -113.599 Base-Backbone interact. energy: -1.359 local terms energy: -128.690147 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -33.124 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -330.408256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.408256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.408256 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -105.128 Base-Backbone interact. energy: -0.456 local terms energy: -127.518449 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -20.021 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -261.465445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.465445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.465445 (E_RNA) where: Base-Base interactions energy: -141.423 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.418 local terms energy: -119.624179 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -226.897984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.897984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.897984 (E_RNA) where: Base-Base interactions energy: -119.621 where: short stacking energy: -64.801 Base-Backbone interact. energy: -0.970 local terms energy: -106.306697 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -169.200844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.200844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.200844 (E_RNA) where: Base-Base interactions energy: -67.907 where: short stacking energy: -66.847 Base-Backbone interact. energy: -0.270 local terms energy: -101.023975 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -168.344429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.344429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.344429 (E_RNA) where: Base-Base interactions energy: -82.987 where: short stacking energy: -43.754 Base-Backbone interact. energy: -0.245 local terms energy: -85.112791 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -146.614579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.614579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.614579 (E_RNA) where: Base-Base interactions energy: -52.427 where: short stacking energy: -39.590 Base-Backbone interact. energy: -1.120 local terms energy: -93.068096 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -0.977 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -498.742821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.742821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.742821 (E_RNA) where: Base-Base interactions energy: -345.458 where: short stacking energy: -149.105 Base-Backbone interact. energy: 1.687 local terms energy: -154.971468 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -40.256 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: 38 Temperature: 0.950000 Total energy: -465.370196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.370196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.370196 (E_RNA) where: Base-Base interactions energy: -311.961 where: short stacking energy: -140.291 Base-Backbone interact. energy: -0.231 local terms energy: -153.178504 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -20.891 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -432.972257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.972257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.972257 (E_RNA) where: Base-Base interactions energy: -287.186 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.002 local terms energy: -145.783681 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -423.350502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.350502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.350502 (E_RNA) where: Base-Base interactions energy: -292.325 where: short stacking energy: -120.968 Base-Backbone interact. energy: -0.745 local terms energy: -130.280406 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -321.433573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.433573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.433573 (E_RNA) where: Base-Base interactions energy: -197.254 where: short stacking energy: -114.622 Base-Backbone interact. energy: -0.044 local terms energy: -124.135696 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -264.964535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.964535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.964535 (E_RNA) where: Base-Base interactions energy: -156.060 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.386 local terms energy: -108.519153 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -204.002551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.002551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.002551 (E_RNA) where: Base-Base interactions energy: -110.138 where: short stacking energy: -57.864 Base-Backbone interact. energy: -0.465 local terms energy: -93.399088 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -160.692589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.692589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.692589 (E_RNA) where: Base-Base interactions energy: -66.623 where: short stacking energy: -57.415 Base-Backbone interact. energy: -0.151 local terms energy: -93.918262 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -156.494042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.494042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.494042 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -49.841 Base-Backbone interact. energy: -0.632 local terms energy: -100.401153 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -10.784 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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -139.235463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.235463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.235463 (E_RNA) where: Base-Base interactions energy: -58.628 where: short stacking energy: -47.012 Base-Backbone interact. energy: -0.143 local terms energy: -80.464250 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -492.794712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.794712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.794712 (E_RNA) where: Base-Base interactions energy: -338.601 where: short stacking energy: -140.614 Base-Backbone interact. energy: 0.436 local terms energy: -154.629272 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -462.694909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.694909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.694909 (E_RNA) where: Base-Base interactions energy: -311.269 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.355 local terms energy: -151.071311 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -444.819779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.819779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.819779 (E_RNA) where: Base-Base interactions energy: -296.859 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.164 local terms energy: -147.797313 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -421.305573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.305573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.305573 (E_RNA) where: Base-Base interactions energy: -288.456 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.319 local terms energy: -132.530627 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -37.403 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -319.607949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.607949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.607949 (E_RNA) where: Base-Base interactions energy: -195.012 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.518 local terms energy: -124.077616 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -26.047 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -272.771374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.771374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.771374 (E_RNA) where: Base-Base interactions energy: -164.410 where: short stacking energy: -73.234 Base-Backbone interact. energy: -1.906 local terms energy: -106.454860 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -249.868380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.868380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.868380 (E_RNA) where: Base-Base interactions energy: -131.675 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.589 local terms energy: -117.603847 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -20.785 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -180.964187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.964187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.964187 (E_RNA) where: Base-Base interactions energy: -84.905 where: short stacking energy: -58.773 Base-Backbone interact. energy: -0.654 local terms energy: -95.404949 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -142.122112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.122112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.122112 (E_RNA) where: Base-Base interactions energy: -62.242 where: short stacking energy: -52.432 Base-Backbone interact. energy: -0.499 local terms energy: -79.381209 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -153.341357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.341357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.341357 (E_RNA) where: Base-Base interactions energy: -82.301 where: short stacking energy: -41.977 Base-Backbone interact. energy: -1.046 local terms energy: -69.993742 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -492.368664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.368664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.368664 (E_RNA) where: Base-Base interactions energy: -336.994 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.205 local terms energy: -155.169212 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -43.259 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -466.194361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.194361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.194361 (E_RNA) where: Base-Base interactions energy: -309.430 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.030 local terms energy: -156.733970 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -436.554078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.554078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.554078 (E_RNA) where: Base-Base interactions energy: -295.435 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.345 local terms energy: -140.774149 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -404.422315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.422315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.422315 (E_RNA) where: Base-Base interactions energy: -270.627 where: short stacking energy: -105.022 Base-Backbone interact. energy: -0.843 local terms energy: -132.951682 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -325.949759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.949759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.949759 (E_RNA) where: Base-Base interactions energy: -197.589 where: short stacking energy: -108.126 Base-Backbone interact. energy: 2.155 local terms energy: -130.516020 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -256.865664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.865664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.865664 (E_RNA) where: Base-Base interactions energy: -144.101 where: short stacking energy: -74.048 Base-Backbone interact. energy: -1.854 local terms energy: -110.910558 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -206.932027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.932027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.932027 (E_RNA) where: Base-Base interactions energy: -115.638 where: short stacking energy: -76.341 Base-Backbone interact. energy: -0.584 local terms energy: -90.710231 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -169.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.424855 (E_RNA) where: Base-Base interactions energy: -83.126 where: short stacking energy: -59.764 Base-Backbone interact. energy: -0.504 local terms energy: -85.794804 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -164.222317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.222317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.222317 (E_RNA) where: Base-Base interactions energy: -74.334 where: short stacking energy: -37.287 Base-Backbone interact. energy: 3.893 local terms energy: -93.780990 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -19.332 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: 40 Temperature: 1.350000 Total energy: -128.961987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.961987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.961987 (E_RNA) where: Base-Base interactions energy: -37.266 where: short stacking energy: -27.532 Base-Backbone interact. energy: 0.418 local terms energy: -92.113291 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -500.616184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.616184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.616184 (E_RNA) where: Base-Base interactions energy: -338.606 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.709 local terms energy: -161.301084 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.538 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -449.119299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.119299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.119299 (E_RNA) where: Base-Base interactions energy: -300.269 where: short stacking energy: -133.359 Base-Backbone interact. energy: -1.360 local terms energy: -147.490281 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -46.496 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: 41 Temperature: 1.000000 Total energy: -466.331422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.331422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.331422 (E_RNA) where: Base-Base interactions energy: -319.934 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.023 local terms energy: -146.374741 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -43.490 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: 41 Temperature: 1.050000 Total energy: -384.767073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.767073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.767073 (E_RNA) where: Base-Base interactions energy: -255.215 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.616 local terms energy: -128.936430 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -316.365064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.365064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.365064 (E_RNA) where: Base-Base interactions energy: -190.233 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.047 local terms energy: -126.085525 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -267.830832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.830832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.830832 (E_RNA) where: Base-Base interactions energy: -171.083 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.051 local terms energy: -96.695886 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -241.193289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.193289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.193289 (E_RNA) where: Base-Base interactions energy: -148.726 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.757 local terms energy: -91.710636 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -155.194441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.194441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.194441 (E_RNA) where: Base-Base interactions energy: -60.329 where: short stacking energy: -51.644 Base-Backbone interact. energy: -1.491 local terms energy: -93.374102 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -2.137 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -142.149598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.149598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.149598 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -48.260 Base-Backbone interact. energy: -0.320 local terms energy: -91.035679 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -142.706499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.706499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.706499 (E_RNA) where: Base-Base interactions energy: -61.018 where: short stacking energy: -33.947 Base-Backbone interact. energy: -0.559 local terms energy: -81.129567 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -0.317 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -482.802437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.802437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802437 (E_RNA) where: Base-Base interactions energy: -323.052 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.571 local terms energy: -159.179387 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -441.311969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.311969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.311969 (E_RNA) where: Base-Base interactions energy: -290.641 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.764 local terms energy: -149.906334 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -45.124 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: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -452.726083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.726083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.726083 (E_RNA) where: Base-Base interactions energy: -305.271 where: short stacking energy: -140.659 Base-Backbone interact. energy: 0.455 local terms energy: -147.909919 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -38.039 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -396.455330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.455330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.455330 (E_RNA) where: Base-Base interactions energy: -268.811 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.303 local terms energy: -127.342064 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -27.784 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -318.906170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.906170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.906170 (E_RNA) where: Base-Base interactions energy: -195.552 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.480 local terms energy: -122.874086 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -277.321287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.321287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.321287 (E_RNA) where: Base-Base interactions energy: -160.278 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.178 local terms energy: -116.864933 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -20.383 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -189.438482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.438482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.438482 (E_RNA) where: Base-Base interactions energy: -94.705 where: short stacking energy: -55.825 Base-Backbone interact. energy: -0.466 local terms energy: -94.268155 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -320.508315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.508315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.508315 (E_RNA) where: Base-Base interactions energy: -186.841 where: short stacking energy: -96.178 Base-Backbone interact. energy: 0.577 local terms energy: -134.243669 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -150.982169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.982169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.982169 (E_RNA) where: Base-Base interactions energy: -64.284 where: short stacking energy: -41.929 Base-Backbone interact. energy: -0.260 local terms energy: -86.438253 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -4.843 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -130.284836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.284836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.284836 (E_RNA) where: Base-Base interactions energy: -46.470 where: short stacking energy: -44.274 Base-Backbone interact. energy: -0.449 local terms energy: -83.366278 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -489.717133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.717133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.717133 (E_RNA) where: Base-Base interactions energy: -333.631 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.335 local terms energy: -155.751357 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -41.595 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: 43 Temperature: 0.950000 Total energy: -462.854860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.854860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.854860 (E_RNA) where: Base-Base interactions energy: -306.878 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.922 local terms energy: -155.054854 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -39.473 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -442.360837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.360837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.360837 (E_RNA) where: Base-Base interactions energy: -289.512 where: short stacking energy: -135.849 Base-Backbone interact. energy: -1.612 local terms energy: -151.235912 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -45.176 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -382.189692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.189692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.189692 (E_RNA) where: Base-Base interactions energy: -254.340 where: short stacking energy: -110.990 Base-Backbone interact. energy: -0.587 local terms energy: -127.262429 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -312.304903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.304903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.304903 (E_RNA) where: Base-Base interactions energy: -192.519 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.733 local terms energy: -119.053143 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -246.764564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.764564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.764564 (E_RNA) where: Base-Base interactions energy: -135.988 where: short stacking energy: -89.814 Base-Backbone interact. energy: -0.340 local terms energy: -110.436501 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -281.282315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.282315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.282315 (E_RNA) where: Base-Base interactions energy: -166.941 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.593 local terms energy: -113.747904 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -294.629829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.629829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.629829 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.469 local terms energy: -104.957511 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -22.403 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: 43 Temperature: 1.300000 Total energy: -143.357083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.357083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.357083 (E_RNA) where: Base-Base interactions energy: -60.175 where: short stacking energy: -37.513 Base-Backbone interact. energy: -0.613 local terms energy: -82.568948 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -123.426969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.426969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.426969 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.223 local terms energy: -83.818598 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -490.273622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.273622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.273622 (E_RNA) where: Base-Base interactions energy: -342.819 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.802 local terms energy: -146.652305 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -470.618219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.618219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.618219 (E_RNA) where: Base-Base interactions energy: -325.341 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.124 local terms energy: -145.153348 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -434.109572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.109572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.109572 (E_RNA) where: Base-Base interactions energy: -283.290 where: short stacking energy: -119.769 Base-Backbone interact. energy: -1.671 local terms energy: -149.149026 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -42.607 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -382.130890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.130890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.130890 (E_RNA) where: Base-Base interactions energy: -259.133 where: short stacking energy: -105.361 Base-Backbone interact. energy: -1.003 local terms energy: -121.994591 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -322.154089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.154089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.154089 (E_RNA) where: Base-Base interactions energy: -197.888 where: short stacking energy: -96.222 Base-Backbone interact. energy: -0.405 local terms energy: -123.860343 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -230.471059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.471059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.471059 (E_RNA) where: Base-Base interactions energy: -132.363 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.432 local terms energy: -97.676950 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -8.741 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -285.147032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.147032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.147032 (E_RNA) where: Base-Base interactions energy: -170.947 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.208 local terms energy: -113.992537 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -230.971905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.971905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.971905 (E_RNA) where: Base-Base interactions energy: -130.991 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.073 local terms energy: -99.907992 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -141.465043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.465043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.465043 (E_RNA) where: Base-Base interactions energy: -53.070 where: short stacking energy: -51.844 Base-Backbone interact. energy: -0.178 local terms energy: -88.216600 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -136.302030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.302030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.302030 (E_RNA) where: Base-Base interactions energy: -50.670 where: short stacking energy: -37.655 Base-Backbone interact. energy: -0.007 local terms energy: -85.625489 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -491.830937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.830937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.830937 (E_RNA) where: Base-Base interactions energy: -347.593 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.235 local terms energy: -144.002249 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -469.811810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.811810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.811810 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.108 local terms energy: -153.556787 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -430.830502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.830502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.830502 (E_RNA) where: Base-Base interactions energy: -285.986 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.652 local terms energy: -144.192317 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -41.845 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: 45 Temperature: 1.050000 Total energy: -399.609242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.609242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.609242 (E_RNA) where: Base-Base interactions energy: -275.316 where: short stacking energy: -115.935 Base-Backbone interact. energy: 0.748 local terms energy: -125.041362 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -30.577 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -304.228490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.228490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.228490 (E_RNA) where: Base-Base interactions energy: -179.682 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.195 local terms energy: -124.350844 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -316.726223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.726223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.726223 (E_RNA) where: Base-Base interactions energy: -212.218 where: short stacking energy: -99.823 Base-Backbone interact. energy: -0.471 local terms energy: -104.037228 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -227.388415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.388415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.388415 (E_RNA) where: Base-Base interactions energy: -129.407 where: short stacking energy: -75.839 Base-Backbone interact. energy: 0.214 local terms energy: -98.195259 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -217.525659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.525659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.525659 (E_RNA) where: Base-Base interactions energy: -124.838 where: short stacking energy: -73.038 Base-Backbone interact. energy: 1.498 local terms energy: -94.185379 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -15.486 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -162.414522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.414522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.414522 (E_RNA) where: Base-Base interactions energy: -73.290 where: short stacking energy: -41.696 Base-Backbone interact. energy: -0.384 local terms energy: -88.739900 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -131.798651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.798651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.798651 (E_RNA) where: Base-Base interactions energy: -56.976 where: short stacking energy: -46.189 Base-Backbone interact. energy: -0.275 local terms energy: -74.547593 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -489.989601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.989601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.989601 (E_RNA) where: Base-Base interactions energy: -336.757 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.203 local terms energy: -153.030327 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -475.964961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.964961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.964961 (E_RNA) where: Base-Base interactions energy: -324.276 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.010 local terms energy: -151.679494 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -398.499409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.499409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.499409 (E_RNA) where: Base-Base interactions energy: -264.910 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.718 local terms energy: -132.871537 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -435.436060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.436060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.436060 (E_RNA) where: Base-Base interactions energy: -289.450 where: short stacking energy: -132.963 Base-Backbone interact. energy: -0.007 local terms energy: -145.979703 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -45.835 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -340.707898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.707898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.707898 (E_RNA) where: Base-Base interactions energy: -214.012 where: short stacking energy: -103.557 Base-Backbone interact. energy: -1.018 local terms energy: -125.678181 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -306.459659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.459659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.459659 (E_RNA) where: Base-Base interactions energy: -191.342 where: short stacking energy: -91.359 Base-Backbone interact. energy: -0.406 local terms energy: -114.711110 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -229.993859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.993859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.993859 (E_RNA) where: Base-Base interactions energy: -121.074 where: short stacking energy: -67.742 Base-Backbone interact. energy: -0.573 local terms energy: -108.347245 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -213.306027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.306027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.306027 (E_RNA) where: Base-Base interactions energy: -118.690 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.541 local terms energy: -94.075312 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -145.621796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.621796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.621796 (E_RNA) where: Base-Base interactions energy: -51.572 where: short stacking energy: -46.073 Base-Backbone interact. energy: -1.207 local terms energy: -92.842753 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -143.192744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.192744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.192744 (E_RNA) where: Base-Base interactions energy: -61.355 where: short stacking energy: -44.541 Base-Backbone interact. energy: 0.032 local terms energy: -81.869875 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: 9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -494.079587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.079587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.079587 (E_RNA) where: Base-Base interactions energy: -334.716 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.164 local terms energy: -159.199938 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -471.776440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.776440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.776440 (E_RNA) where: Base-Base interactions energy: -327.845 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.003 local terms energy: -143.928777 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -422.862075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.862075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.862075 (E_RNA) where: Base-Base interactions energy: -303.535 where: short stacking energy: -122.657 Base-Backbone interact. energy: 1.712 local terms energy: -121.039827 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -428.559345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.559345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.559345 (E_RNA) where: Base-Base interactions energy: -288.226 where: short stacking energy: -140.836 Base-Backbone interact. energy: -1.443 local terms energy: -138.890579 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -378.763414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.763414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.763414 (E_RNA) where: Base-Base interactions energy: -243.889 where: short stacking energy: -111.832 Base-Backbone interact. energy: -0.284 local terms energy: -134.590695 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -331.503869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.503869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.503869 (E_RNA) where: Base-Base interactions energy: -210.902 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.753 local terms energy: -119.848789 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -199.062554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.062554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.062554 (E_RNA) where: Base-Base interactions energy: -99.491 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.207 local terms energy: -99.364460 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -9.826 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -209.522398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.522398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.522398 (E_RNA) where: Base-Base interactions energy: -108.105 where: short stacking energy: -58.078 Base-Backbone interact. energy: -0.051 local terms energy: -101.366023 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -148.692694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.692694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.692694 (E_RNA) where: Base-Base interactions energy: -53.872 where: short stacking energy: -53.872 Base-Backbone interact. energy: -1.513 local terms energy: -93.307721 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -142.310849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.310849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.310849 (E_RNA) where: Base-Base interactions energy: -68.649 where: short stacking energy: -32.410 Base-Backbone interact. energy: 1.458 local terms energy: -75.120201 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: 6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -478.955507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.955507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.955507 (E_RNA) where: Base-Base interactions energy: -328.893 where: short stacking energy: -145.348 Base-Backbone interact. energy: -1.004 local terms energy: -149.059160 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -464.923080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.923080 (E_RNA) where: Base-Base interactions energy: -318.632 where: short stacking energy: -147.332 Base-Backbone interact. energy: -0.003 local terms energy: -146.287808 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -432.056695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.056695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.056695 (E_RNA) where: Base-Base interactions energy: -286.936 where: short stacking energy: -135.934 Base-Backbone interact. energy: -1.800 local terms energy: -143.320370 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -399.979924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.979924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.979924 (E_RNA) where: Base-Base interactions energy: -270.710 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.496 local terms energy: -128.773869 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -320.321941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.321941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.321941 (E_RNA) where: Base-Base interactions energy: -188.423 where: short stacking energy: -95.722 Base-Backbone interact. energy: -1.100 local terms energy: -130.798606 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -24.154 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -371.795386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.795386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.795386 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.913 local terms energy: -113.942398 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -33.367 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -235.863672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.863672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.863672 (E_RNA) where: Base-Base interactions energy: -133.113 where: short stacking energy: -62.575 Base-Backbone interact. energy: -0.959 local terms energy: -101.791977 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -207.021449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.021449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.021449 (E_RNA) where: Base-Base interactions energy: -118.927 where: short stacking energy: -69.612 Base-Backbone interact. energy: -0.127 local terms energy: -87.966671 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -144.075791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.075791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.075791 (E_RNA) where: Base-Base interactions energy: -46.778 where: short stacking energy: -44.873 Base-Backbone interact. energy: -0.466 local terms energy: -96.831412 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -146.632839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.632839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.632839 (E_RNA) where: Base-Base interactions energy: -64.230 where: short stacking energy: -48.518 Base-Backbone interact. energy: -0.573 local terms energy: -81.829618 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -500.919669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.919669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.919669 (E_RNA) where: Base-Base interactions energy: -339.693 where: short stacking energy: -153.808 Base-Backbone interact. energy: 0.136 local terms energy: -161.362221 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -470.661151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.661151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.661151 (E_RNA) where: Base-Base interactions energy: -320.148 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.164 local terms energy: -150.350125 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -442.144558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.144558 (E_RNA) where: Base-Base interactions energy: -295.302 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.733 local terms energy: -146.109657 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -402.160382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.160382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.160382 (E_RNA) where: Base-Base interactions energy: -263.356 where: short stacking energy: -116.238 Base-Backbone interact. energy: 0.090 local terms energy: -138.894417 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -32.441 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -243.366967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.366967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.366967 (E_RNA) where: Base-Base interactions energy: -140.499 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.246 local terms energy: -102.621799 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -351.944944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.944944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.944944 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.774 local terms energy: -132.503654 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -35.799 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -227.050990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.050990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.050990 (E_RNA) where: Base-Base interactions energy: -126.275 where: short stacking energy: -58.577 Base-Backbone interact. energy: -1.010 local terms energy: -99.765370 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -150.368936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.368936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.368936 (E_RNA) where: Base-Base interactions energy: -52.820 where: short stacking energy: -49.956 Base-Backbone interact. energy: -0.099 local terms energy: -97.449615 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -209.728338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.728338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.728338 (E_RNA) where: Base-Base interactions energy: -103.628 where: short stacking energy: -48.505 Base-Backbone interact. energy: -0.401 local terms energy: -105.698893 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -11.393 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -134.110864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.110864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.110864 (E_RNA) where: Base-Base interactions energy: -48.424 where: short stacking energy: -40.229 Base-Backbone interact. energy: -0.353 local terms energy: -85.334246 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -5.367 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -494.002722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.002722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.002722 (E_RNA) where: Base-Base interactions energy: -335.431 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.603 local terms energy: -157.968426 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -456.449002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.449002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.449002 (E_RNA) where: Base-Base interactions energy: -301.364 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.117 local terms energy: -154.968686 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.457 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -447.481359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.481359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.481359 (E_RNA) where: Base-Base interactions energy: -301.724 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.094 local terms energy: -145.664033 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -392.205491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.205491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.205491 (E_RNA) where: Base-Base interactions energy: -252.387 where: short stacking energy: -112.662 Base-Backbone interact. energy: -0.712 local terms energy: -139.105821 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -341.391696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.391696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.391696 (E_RNA) where: Base-Base interactions energy: -212.450 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.189 local terms energy: -128.753263 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -26.355 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -277.098576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.098576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.098576 (E_RNA) where: Base-Base interactions energy: -163.030 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.734 local terms energy: -113.334674 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -14.014 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -262.486804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.486804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.486804 (E_RNA) where: Base-Base interactions energy: -155.914 where: short stacking energy: -83.741 Base-Backbone interact. energy: 1.550 local terms energy: -108.122386 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.572 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -154.270491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.270491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.270491 (E_RNA) where: Base-Base interactions energy: -56.960 where: short stacking energy: -50.835 Base-Backbone interact. energy: -0.513 local terms energy: -96.797053 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -15.802 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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -222.611598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.611598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.611598 (E_RNA) where: Base-Base interactions energy: -125.107 where: short stacking energy: -74.976 Base-Backbone interact. energy: -0.619 local terms energy: -96.885792 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -143.157054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.157054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.157054 (E_RNA) where: Base-Base interactions energy: -52.384 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.452 local terms energy: -90.321306 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -486.231307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.231307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.231307 (E_RNA) where: Base-Base interactions energy: -326.112 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.639 local terms energy: -159.480296 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.684 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -473.952923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.952923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.952923 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -146.749 Base-Backbone interact. energy: 0.337 local terms energy: -160.471787 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -437.308564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.308564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.308564 (E_RNA) where: Base-Base interactions energy: -286.155 where: short stacking energy: -129.542 Base-Backbone interact. energy: -0.150 local terms energy: -151.004468 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.442 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -392.321961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.321961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.321961 (E_RNA) where: Base-Base interactions energy: -259.114 where: short stacking energy: -108.772 Base-Backbone interact. energy: -0.628 local terms energy: -132.579399 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -28.881 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -422.881190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.881190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.881190 (E_RNA) where: Base-Base interactions energy: -285.090 where: short stacking energy: -122.419 Base-Backbone interact. energy: 0.232 local terms energy: -138.023672 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -297.350684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.350684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.350684 (E_RNA) where: Base-Base interactions energy: -171.682 where: short stacking energy: -93.220 Base-Backbone interact. energy: -0.248 local terms energy: -125.420907 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -245.256980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.256980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.256980 (E_RNA) where: Base-Base interactions energy: -141.987 where: short stacking energy: -80.221 Base-Backbone interact. energy: -1.038 local terms energy: -102.231864 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -227.058057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.058057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.058057 (E_RNA) where: Base-Base interactions energy: -135.548 where: short stacking energy: -73.960 Base-Backbone interact. energy: -0.236 local terms energy: -91.274131 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -153.463000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.463000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.463000 (E_RNA) where: Base-Base interactions energy: -49.933 where: short stacking energy: -41.994 Base-Backbone interact. energy: 2.307 local terms energy: -105.837490 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: 3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -140.280779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.280779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.280779 (E_RNA) where: Base-Base interactions energy: -51.548 where: short stacking energy: -44.627 Base-Backbone interact. energy: -0.477 local terms energy: -88.255746 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.351 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -468.724212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.724212 (E_RNA) where: Base-Base interactions energy: -320.955 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.295 local terms energy: -147.474003 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -478.829357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.829357 (E_RNA) where: Base-Base interactions energy: -326.556 where: short stacking energy: -133.719 Base-Backbone interact. energy: -0.549 local terms energy: -151.724518 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -40.355 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -453.931167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.931167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.931167 (E_RNA) where: Base-Base interactions energy: -300.610 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.123 local terms energy: -153.198214 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -43.302 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: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -395.640364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.640364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.640364 (E_RNA) where: Base-Base interactions energy: -259.169 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.851 local terms energy: -135.620355 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -29.188 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -426.946074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.946074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.946074 (E_RNA) where: Base-Base interactions energy: -289.965 where: short stacking energy: -133.273 Base-Backbone interact. energy: -1.296 local terms energy: -135.685215 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -39.226 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -293.113559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.113559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.113559 (E_RNA) where: Base-Base interactions energy: -182.878 where: short stacking energy: -102.670 Base-Backbone interact. energy: -0.447 local terms energy: -109.789069 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -27.652 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: 52 Temperature: 1.200000 Total energy: -216.360656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.360656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.360656 (E_RNA) where: Base-Base interactions energy: -114.486 where: short stacking energy: -66.738 Base-Backbone interact. energy: -1.319 local terms energy: -100.555480 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -221.057344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.057344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.057344 (E_RNA) where: Base-Base interactions energy: -130.358 where: short stacking energy: -67.150 Base-Backbone interact. energy: -0.393 local terms energy: -90.306966 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -166.055412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.055412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.055412 (E_RNA) where: Base-Base interactions energy: -59.594 where: short stacking energy: -57.918 Base-Backbone interact. energy: -0.304 local terms energy: -106.157132 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -134.530821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.530821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.530821 (E_RNA) where: Base-Base interactions energy: -50.360 where: short stacking energy: -41.048 Base-Backbone interact. energy: -1.686 local terms energy: -82.485039 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -15.982 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -474.131296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.131296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.131296 (E_RNA) where: Base-Base interactions energy: -322.754 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.008 local terms energy: -151.369474 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -475.201931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.201931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.201931 (E_RNA) where: Base-Base interactions energy: -324.670 where: short stacking energy: -137.527 Base-Backbone interact. energy: -0.044 local terms energy: -150.488056 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -41.259 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: 53 Temperature: 1.000000 Total energy: -453.933128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.933128 (E_RNA) where: Base-Base interactions energy: -297.589 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.316 local terms energy: -156.027858 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -446.525732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.525732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.525732 (E_RNA) where: Base-Base interactions energy: -309.241 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.470 local terms energy: -136.814850 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -373.232786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.232786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.232786 (E_RNA) where: Base-Base interactions energy: -251.465 where: short stacking energy: -105.153 Base-Backbone interact. energy: -0.849 local terms energy: -120.918750 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -270.505576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.505576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.505576 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.343 local terms energy: -120.436382 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -229.286374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.286374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.286374 (E_RNA) where: Base-Base interactions energy: -125.918 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.642 local terms energy: -102.725822 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -227.900927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.900927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.900927 (E_RNA) where: Base-Base interactions energy: -121.172 where: short stacking energy: -74.546 Base-Backbone interact. energy: 1.062 local terms energy: -107.790572 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -148.811894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.811894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.811894 (E_RNA) where: Base-Base interactions energy: -63.028 where: short stacking energy: -59.637 Base-Backbone interact. energy: -1.174 local terms energy: -84.609567 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -144.463357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.463357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.463357 (E_RNA) where: Base-Base interactions energy: -51.811 where: short stacking energy: -48.926 Base-Backbone interact. energy: -0.408 local terms energy: -92.244881 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -483.705238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.705238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705238 (E_RNA) where: Base-Base interactions energy: -329.115 where: short stacking energy: -143.906 Base-Backbone interact. energy: 0.346 local terms energy: -154.935930 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -476.102753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.102753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.102753 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.023 local terms energy: -154.974943 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -427.743207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.743207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.743207 (E_RNA) where: Base-Base interactions energy: -292.760 where: short stacking energy: -134.508 Base-Backbone interact. energy: -0.090 local terms energy: -134.892977 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -42.518 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -445.079595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.079595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.079595 (E_RNA) where: Base-Base interactions energy: -299.980 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.466 local terms energy: -144.634090 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -39.662 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -328.364996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.364996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.364996 (E_RNA) where: Base-Base interactions energy: -204.299 where: short stacking energy: -97.726 Base-Backbone interact. energy: 0.333 local terms energy: -124.399415 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -366.066871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.066871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.066871 (E_RNA) where: Base-Base interactions energy: -252.393 where: short stacking energy: -102.138 Base-Backbone interact. energy: -0.469 local terms energy: -113.204708 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -25.704 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -225.297742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.297742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.297742 (E_RNA) where: Base-Base interactions energy: -127.040 where: short stacking energy: -65.022 Base-Backbone interact. energy: -0.341 local terms energy: -97.916657 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -213.608237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.608237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.608237 (E_RNA) where: Base-Base interactions energy: -122.196 where: short stacking energy: -70.511 Base-Backbone interact. energy: -0.268 local terms energy: -91.143443 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -10.819 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -154.175305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.175305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.175305 (E_RNA) where: Base-Base interactions energy: -57.718 where: short stacking energy: -44.114 Base-Backbone interact. energy: 0.047 local terms energy: -96.504865 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -123.894458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.894458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.894458 (E_RNA) where: Base-Base interactions energy: -45.759 where: short stacking energy: -44.684 Base-Backbone interact. energy: -0.288 local terms energy: -77.847591 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -494.941337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.941337 (E_RNA) where: Base-Base interactions energy: -336.705 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.040 local terms energy: -158.196115 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -457.991254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.991254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.991254 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.504 local terms energy: -151.958025 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -46.502 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: 55 Temperature: 1.000000 Total energy: -464.797045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.797045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.797045 (E_RNA) where: Base-Base interactions energy: -307.787 where: short stacking energy: -145.909 Base-Backbone interact. energy: -1.159 local terms energy: -155.850710 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -45.940 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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -439.347589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.347589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.347589 (E_RNA) where: Base-Base interactions energy: -301.932 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.146 local terms energy: -137.269362 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -335.489180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.489180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.489180 (E_RNA) where: Base-Base interactions energy: -208.010 where: short stacking energy: -92.659 Base-Backbone interact. energy: -0.666 local terms energy: -126.812854 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -370.617967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.617967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.617967 (E_RNA) where: Base-Base interactions energy: -255.491 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.554 local terms energy: -114.573601 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -20.451 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: 55 Temperature: 1.200000 Total energy: -255.913635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.913635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.913635 (E_RNA) where: Base-Base interactions energy: -155.177 where: short stacking energy: -70.051 Base-Backbone interact. energy: -0.288 local terms energy: -100.447910 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -231.160897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.160897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.160897 (E_RNA) where: Base-Base interactions energy: -118.860 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.505 local terms energy: -111.796004 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -130.730097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.730097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.730097 (E_RNA) where: Base-Base interactions energy: -44.769 where: short stacking energy: -40.299 Base-Backbone interact. energy: -0.761 local terms energy: -85.199945 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -125.369898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.369898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.369898 (E_RNA) where: Base-Base interactions energy: -42.186 where: short stacking energy: -42.027 Base-Backbone interact. energy: -0.067 local terms energy: -83.116651 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -486.744862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.744862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.744862 (E_RNA) where: Base-Base interactions energy: -330.558 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.258 local terms energy: -155.928790 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.970 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -458.289529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.289529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.289529 (E_RNA) where: Base-Base interactions energy: -306.297 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.283 local terms energy: -151.709503 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -454.698846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.698846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.698846 (E_RNA) where: Base-Base interactions energy: -307.880 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.738 local terms energy: -146.081044 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -438.961247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.961247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.961247 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.864 local terms energy: -143.469678 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.379 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -364.279158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.279158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.279158 (E_RNA) where: Base-Base interactions energy: -250.116 where: short stacking energy: -101.708 Base-Backbone interact. energy: 0.350 local terms energy: -114.512817 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -294.661927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.661927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.661927 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.317 local terms energy: -109.719286 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -18.035 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: 56 Temperature: 1.200000 Total energy: -273.159425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.159425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.159425 (E_RNA) where: Base-Base interactions energy: -163.021 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.232 local terms energy: -109.906762 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -220.551348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.551348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.551348 (E_RNA) where: Base-Base interactions energy: -122.397 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.268 local terms energy: -97.886496 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -138.026173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.026173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.026173 (E_RNA) where: Base-Base interactions energy: -47.604 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.796 local terms energy: -89.625421 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -124.999897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.999897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.999897 (E_RNA) where: Base-Base interactions energy: -46.895 where: short stacking energy: -45.992 Base-Backbone interact. energy: 0.174 local terms energy: -78.278987 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -488.209642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.209642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.209642 (E_RNA) where: Base-Base interactions energy: -335.414 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.058 local terms energy: -152.737922 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.276 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -452.882224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.882224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.882224 (E_RNA) where: Base-Base interactions energy: -301.317 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.008 local terms energy: -151.556619 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.402 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -465.030901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.030901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.030901 (E_RNA) where: Base-Base interactions energy: -311.767 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.602 local terms energy: -152.662729 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.121 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -470.964080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.964080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.964080 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.161 local terms energy: -155.713180 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -45.183 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: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -363.429915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.429915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.429915 (E_RNA) where: Base-Base interactions energy: -248.918 where: short stacking energy: -97.490 Base-Backbone interact. energy: 3.432 local terms energy: -117.943589 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -25.498 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: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -308.733094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.733094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.733094 (E_RNA) where: Base-Base interactions energy: -191.850 where: short stacking energy: -93.075 Base-Backbone interact. energy: 0.100 local terms energy: -116.983813 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -256.824393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.824393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.824393 (E_RNA) where: Base-Base interactions energy: -140.294 where: short stacking energy: -79.866 Base-Backbone interact. energy: -0.556 local terms energy: -115.974249 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -238.781009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.781009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.781009 (E_RNA) where: Base-Base interactions energy: -135.878 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.390 local terms energy: -102.512142 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -19.704 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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -144.340750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.340750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.340750 (E_RNA) where: Base-Base interactions energy: -66.840 where: short stacking energy: -56.199 Base-Backbone interact. energy: 0.603 local terms energy: -78.104274 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -211.064446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.064446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.064446 (E_RNA) where: Base-Base interactions energy: -127.096 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.364 local terms energy: -83.603680 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -461.896154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.896154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.896154 (E_RNA) where: Base-Base interactions energy: -304.204 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.682 local terms energy: -157.010393 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -46.663 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -468.232262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.232262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.232262 (E_RNA) where: Base-Base interactions energy: -319.275 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.413 local terms energy: -148.544953 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -41.986 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -448.760740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.760740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.760740 (E_RNA) where: Base-Base interactions energy: -300.948 where: short stacking energy: -129.749 Base-Backbone interact. energy: -0.237 local terms energy: -147.576268 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -449.981363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.981363 (E_RNA) where: Base-Base interactions energy: -302.237 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.561 local terms energy: -147.183420 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -369.485568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.485568 (E_RNA) where: Base-Base interactions energy: -259.634 where: short stacking energy: -96.921 Base-Backbone interact. energy: 0.086 local terms energy: -109.937446 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -300.836209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.836209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.836209 (E_RNA) where: Base-Base interactions energy: -179.354 where: short stacking energy: -83.445 Base-Backbone interact. energy: -0.446 local terms energy: -121.037150 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -17.693 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -284.101284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.101284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.101284 (E_RNA) where: Base-Base interactions energy: -171.449 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.102 local terms energy: -112.549675 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -16.513 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -214.442246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.442246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.442246 (E_RNA) where: Base-Base interactions energy: -117.492 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.388 local terms energy: -96.562366 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -14.360 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -156.055817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.055817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.055817 (E_RNA) where: Base-Base interactions energy: -82.715 where: short stacking energy: -50.775 Base-Backbone interact. energy: 0.733 local terms energy: -74.073717 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: 3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -146.103232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.103232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.103232 (E_RNA) where: Base-Base interactions energy: -66.691 where: short stacking energy: -46.999 Base-Backbone interact. energy: -1.006 local terms energy: -78.406358 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -460.760693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.760693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.760693 (E_RNA) where: Base-Base interactions energy: -310.645 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.008 local terms energy: -150.107585 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -467.637065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.637065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.637065 (E_RNA) where: Base-Base interactions energy: -307.607 where: short stacking energy: -138.785 Base-Backbone interact. energy: -0.036 local terms energy: -159.994506 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -457.962060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.962060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.962060 (E_RNA) where: Base-Base interactions energy: -313.396 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.103 local terms energy: -144.462671 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -15.979 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -440.647701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.647701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.647701 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -139.946 Base-Backbone interact. energy: -0.049 local terms energy: -138.668329 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -36.702 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: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -363.179128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.179128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.179128 (E_RNA) where: Base-Base interactions energy: -234.187 where: short stacking energy: -99.933 Base-Backbone interact. energy: 0.195 local terms energy: -129.187268 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -28.262 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -292.219905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.219905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.219905 (E_RNA) where: Base-Base interactions energy: -178.591 where: short stacking energy: -107.584 Base-Backbone interact. energy: 0.090 local terms energy: -113.719354 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -11.832 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -294.804471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.804471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.804471 (E_RNA) where: Base-Base interactions energy: -186.623 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.113 local terms energy: -108.068223 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -233.117666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.117666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.117666 (E_RNA) where: Base-Base interactions energy: -131.101 where: short stacking energy: -69.487 Base-Backbone interact. energy: -1.346 local terms energy: -100.669858 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -140.030757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.030757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.030757 (E_RNA) where: Base-Base interactions energy: -55.388 where: short stacking energy: -44.596 Base-Backbone interact. energy: 0.601 local terms energy: -85.244593 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -128.860369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.860369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.860369 (E_RNA) where: Base-Base interactions energy: -46.933 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.513 local terms energy: -81.414595 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: 8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -489.103725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.103725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.103725 (E_RNA) where: Base-Base interactions energy: -329.393 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.006 local terms energy: -159.704404 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -453.871013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.871013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.871013 (E_RNA) where: Base-Base interactions energy: -305.715 where: short stacking energy: -144.020 Base-Backbone interact. energy: -0.012 local terms energy: -148.143984 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -462.963932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.963932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.963932 (E_RNA) where: Base-Base interactions energy: -315.644 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.039 local terms energy: -147.281317 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.122 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -456.507358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.507358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.507358 (E_RNA) where: Base-Base interactions energy: -307.733 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.011 local terms energy: -148.762859 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -369.628654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.628654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.628654 (E_RNA) where: Base-Base interactions energy: -252.212 where: short stacking energy: -116.536 Base-Backbone interact. energy: 0.219 local terms energy: -117.635423 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -283.027130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.027130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.027130 (E_RNA) where: Base-Base interactions energy: -158.581 where: short stacking energy: -93.019 Base-Backbone interact. energy: -0.301 local terms energy: -124.145464 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -286.783927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.783927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.783927 (E_RNA) where: Base-Base interactions energy: -173.917 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.945 local terms energy: -111.921571 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -20.774 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -206.027538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.027538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.027538 (E_RNA) where: Base-Base interactions energy: -111.537 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.036 local terms energy: -94.454149 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -164.764260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.764260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.764260 (E_RNA) where: Base-Base interactions energy: -72.421 where: short stacking energy: -40.710 Base-Backbone interact. energy: -0.501 local terms energy: -91.842431 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: 1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -130.719352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.719352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.719352 (E_RNA) where: Base-Base interactions energy: -57.941 where: short stacking energy: -44.519 Base-Backbone interact. energy: -1.074 local terms energy: -71.703962 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: 1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -486.250681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.250681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.250681 (E_RNA) where: Base-Base interactions energy: -322.501 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.022 local terms energy: -163.727473 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -479.142094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.142094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.142094 (E_RNA) where: Base-Base interactions energy: -317.155 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.153 local terms energy: -161.834878 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -432.081085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.081085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.081085 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -127.377 Base-Backbone interact. energy: 0.883 local terms energy: -149.653274 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -42.661 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -439.668074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.668074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.668074 (E_RNA) where: Base-Base interactions energy: -297.533 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.193 local terms energy: -141.941740 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -358.670384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.670384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.670384 (E_RNA) where: Base-Base interactions energy: -238.333 where: short stacking energy: -94.445 Base-Backbone interact. energy: 1.301 local terms energy: -121.638303 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -231.886294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.886294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.886294 (E_RNA) where: Base-Base interactions energy: -132.346 where: short stacking energy: -86.084 Base-Backbone interact. energy: 1.789 local terms energy: -101.329808 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -16.684 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -249.558128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.558128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.558128 (E_RNA) where: Base-Base interactions energy: -147.967 where: short stacking energy: -77.280 Base-Backbone interact. energy: -0.487 local terms energy: -101.103150 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -217.523413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.523413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.523413 (E_RNA) where: Base-Base interactions energy: -107.109 where: short stacking energy: -69.511 Base-Backbone interact. energy: 1.716 local terms energy: -112.130343 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -153.141731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.141731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.141731 (E_RNA) where: Base-Base interactions energy: -73.228 where: short stacking energy: -50.519 Base-Backbone interact. energy: -0.729 local terms energy: -79.184633 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -139.316205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.316205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.316205 (E_RNA) where: Base-Base interactions energy: -43.322 where: short stacking energy: -39.341 Base-Backbone interact. energy: 2.288 local terms energy: -98.281569 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -476.733592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.733592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.733592 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.273 local terms energy: -162.811166 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -487.337035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.337035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.337035 (E_RNA) where: Base-Base interactions energy: -319.678 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.123 local terms energy: -167.536592 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.087 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -467.316939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.316939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.316939 (E_RNA) where: Base-Base interactions energy: -319.131 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.524 local terms energy: -147.662499 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -426.367289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.367289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.367289 (E_RNA) where: Base-Base interactions energy: -289.414 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.412 local terms energy: -136.540752 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -364.724927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.724927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.724927 (E_RNA) where: Base-Base interactions energy: -238.574 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.667 local terms energy: -125.482944 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -29.788 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -255.221345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.221345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.221345 (E_RNA) where: Base-Base interactions energy: -135.829 where: short stacking energy: -97.316 Base-Backbone interact. energy: 0.212 local terms energy: -119.604523 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -233.598491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.598491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.598491 (E_RNA) where: Base-Base interactions energy: -137.817 where: short stacking energy: -70.366 Base-Backbone interact. energy: 0.186 local terms energy: -95.968103 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -11.316 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: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -218.598748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.598748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.598748 (E_RNA) where: Base-Base interactions energy: -121.344 where: short stacking energy: -73.280 Base-Backbone interact. energy: -0.753 local terms energy: -96.502168 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -153.112513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.112513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.112513 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -47.720 Base-Backbone interact. energy: -0.569 local terms energy: -87.342822 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -5.232 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: 62 Temperature: 1.350000 Total energy: -146.341967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.341967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.341967 (E_RNA) where: Base-Base interactions energy: -57.861 where: short stacking energy: -31.778 Base-Backbone interact. energy: -0.270 local terms energy: -88.210347 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: 6.245 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: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -488.500236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.500236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.500236 (E_RNA) where: Base-Base interactions energy: -329.775 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.075 local terms energy: -158.649416 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -474.360663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.360663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.360663 (E_RNA) where: Base-Base interactions energy: -323.051 where: short stacking energy: -143.645 Base-Backbone interact. energy: -0.028 local terms energy: -151.281674 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.909 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: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -462.372381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.372381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.372381 (E_RNA) where: Base-Base interactions energy: -304.580 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.592 local terms energy: -157.200310 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -25.150 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -415.985170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.985170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.985170 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.565 local terms energy: -147.681360 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -346.840121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.840121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.840121 (E_RNA) where: Base-Base interactions energy: -233.922 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.322 local terms energy: -112.596181 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -261.674219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.674219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.674219 (E_RNA) where: Base-Base interactions energy: -157.535 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.565 local terms energy: -103.573873 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -12.779 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -201.946870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.946870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.946870 (E_RNA) where: Base-Base interactions energy: -104.147 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.865 local terms energy: -96.934132 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -210.521173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.521173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.521173 (E_RNA) where: Base-Base interactions energy: -104.090 where: short stacking energy: -53.063 Base-Backbone interact. energy: 1.245 local terms energy: -107.676484 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -131.489080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.489080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.489080 (E_RNA) where: Base-Base interactions energy: -57.315 where: short stacking energy: -56.190 Base-Backbone interact. energy: -0.223 local terms energy: -73.951823 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -6.969 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -138.494757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.494757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.494757 (E_RNA) where: Base-Base interactions energy: -43.876 where: short stacking energy: -26.984 Base-Backbone interact. energy: 0.285 local terms energy: -94.903395 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -477.276670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.276670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.276670 (E_RNA) where: Base-Base interactions energy: -312.933 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.532 local terms energy: -163.811297 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.216 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -474.750452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.750452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.750452 (E_RNA) where: Base-Base interactions energy: -324.360 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.128 local terms energy: -150.262781 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -39.098 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -457.085390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.085390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.085390 (E_RNA) where: Base-Base interactions energy: -316.852 where: short stacking energy: -142.457 Base-Backbone interact. energy: -0.093 local terms energy: -140.140288 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -43.992 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: 64 Temperature: 1.050000 Total energy: -414.241340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.241340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.241340 (E_RNA) where: Base-Base interactions energy: -277.820 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.901 local terms energy: -135.520136 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -40.913 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -350.783791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.783791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.783791 (E_RNA) where: Base-Base interactions energy: -235.931 where: short stacking energy: -85.994 Base-Backbone interact. energy: -1.369 local terms energy: -113.483299 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -263.301755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.301755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.301755 (E_RNA) where: Base-Base interactions energy: -145.235 where: short stacking energy: -82.039 Base-Backbone interact. energy: -0.185 local terms energy: -117.881309 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -226.789900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.789900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.789900 (E_RNA) where: Base-Base interactions energy: -123.616 where: short stacking energy: -71.414 Base-Backbone interact. energy: -0.083 local terms energy: -103.090640 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -172.839557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.839557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.839557 (E_RNA) where: Base-Base interactions energy: -75.127 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.716 local terms energy: -96.996290 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -139.162907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.162907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.162907 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -45.761 Base-Backbone interact. energy: -0.472 local terms energy: -93.229605 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -13.225 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -130.421861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.421861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.421861 (E_RNA) where: Base-Base interactions energy: -57.891 where: short stacking energy: -44.564 Base-Backbone interact. energy: -0.448 local terms energy: -72.082799 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -487.811374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.811374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.811374 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.594 local terms energy: -152.452373 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -472.938615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.938615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.938615 (E_RNA) where: Base-Base interactions energy: -314.302 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.169 local terms energy: -158.468234 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -41.060 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -463.578294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.578294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.578294 (E_RNA) where: Base-Base interactions energy: -316.710 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.086 local terms energy: -146.782757 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -433.836524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.836524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.836524 (E_RNA) where: Base-Base interactions energy: -289.917 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.094 local terms energy: -143.825547 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -348.639373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639373 (E_RNA) where: Base-Base interactions energy: -241.494 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.278 local terms energy: -106.867683 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -247.636871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.636871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.636871 (E_RNA) where: Base-Base interactions energy: -148.122 where: short stacking energy: -88.950 Base-Backbone interact. energy: 3.151 local terms energy: -102.666124 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -267.949928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.949928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.949928 (E_RNA) where: Base-Base interactions energy: -160.074 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.619 local terms energy: -107.256932 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -18.651 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -158.252850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.252850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.252850 (E_RNA) where: Base-Base interactions energy: -63.140 where: short stacking energy: -59.680 Base-Backbone interact. energy: -1.005 local terms energy: -94.107599 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -190.649760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.649760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.649760 (E_RNA) where: Base-Base interactions energy: -104.027 where: short stacking energy: -56.944 Base-Backbone interact. energy: 0.387 local terms energy: -87.010060 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -137.881182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.881182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.881182 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -38.781 Base-Backbone interact. energy: -0.400 local terms energy: -89.550954 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -476.316232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.316232 (E_RNA) where: Base-Base interactions energy: -323.495 where: short stacking energy: -146.213 Base-Backbone interact. energy: 0.615 local terms energy: -153.436248 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.950 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -467.780014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.780014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.780014 (E_RNA) where: Base-Base interactions energy: -319.927 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.482 local terms energy: -147.370964 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -40.698 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -444.179644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.179644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.179644 (E_RNA) where: Base-Base interactions energy: -290.760 where: short stacking energy: -133.301 Base-Backbone interact. energy: 0.414 local terms energy: -153.833112 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -42.737 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -447.678754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.678754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.678754 (E_RNA) where: Base-Base interactions energy: -306.781 where: short stacking energy: -143.597 Base-Backbone interact. energy: 0.088 local terms energy: -140.985439 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -356.681089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.681089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.681089 (E_RNA) where: Base-Base interactions energy: -247.975 where: short stacking energy: -92.274 Base-Backbone interact. energy: -0.832 local terms energy: -107.874550 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -242.385431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.385431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.385431 (E_RNA) where: Base-Base interactions energy: -141.468 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.427 local terms energy: -100.489926 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -252.332410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.332410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.332410 (E_RNA) where: Base-Base interactions energy: -145.201 where: short stacking energy: -70.001 Base-Backbone interact. energy: 0.230 local terms energy: -107.360518 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -154.583414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.583414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.583414 (E_RNA) where: Base-Base interactions energy: -59.050 where: short stacking energy: -55.557 Base-Backbone interact. energy: -1.330 local terms energy: -94.203536 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -185.648917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.648917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.648917 (E_RNA) where: Base-Base interactions energy: -83.152 where: short stacking energy: -59.397 Base-Backbone interact. energy: 0.608 local terms energy: -103.104984 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -130.226098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.226098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.226098 (E_RNA) where: Base-Base interactions energy: -50.680 where: short stacking energy: -37.941 Base-Backbone interact. energy: -0.973 local terms energy: -78.573162 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: 4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -490.692180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.692180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.692180 (E_RNA) where: Base-Base interactions energy: -330.063 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.198 local terms energy: -160.431155 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -21.340 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -463.788038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.788038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.788038 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.745 local terms energy: -142.461547 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -45.747 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -444.030250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.030250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.030250 (E_RNA) where: Base-Base interactions energy: -296.464 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.046 local terms energy: -147.519927 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -48.977 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: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -442.947628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.947628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.947628 (E_RNA) where: Base-Base interactions energy: -299.469 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.031 local terms energy: -143.448356 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -365.410475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.410475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.410475 (E_RNA) where: Base-Base interactions energy: -251.134 where: short stacking energy: -93.880 Base-Backbone interact. energy: 0.147 local terms energy: -114.423396 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -273.240951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.240951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.240951 (E_RNA) where: Base-Base interactions energy: -151.130 where: short stacking energy: -77.356 Base-Backbone interact. energy: -0.707 local terms energy: -121.403808 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -20.242 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -260.534115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.534115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.534115 (E_RNA) where: Base-Base interactions energy: -158.795 where: short stacking energy: -85.702 Base-Backbone interact. energy: -1.122 local terms energy: -100.617334 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -164.864250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.864250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.864250 (E_RNA) where: Base-Base interactions energy: -70.561 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.743 local terms energy: -93.560826 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -2.056 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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -136.536173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.536173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.536173 (E_RNA) where: Base-Base interactions energy: -59.345 where: short stacking energy: -27.030 Base-Backbone interact. energy: -0.801 local terms energy: -76.390046 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: 5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -135.390669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.390669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.390669 (E_RNA) where: Base-Base interactions energy: -52.020 where: short stacking energy: -38.031 Base-Backbone interact. energy: -1.301 local terms energy: -82.069509 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -475.305399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.305399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.305399 (E_RNA) where: Base-Base interactions energy: -322.088 where: short stacking energy: -146.791 Base-Backbone interact. energy: 0.412 local terms energy: -153.630022 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -488.355548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.355548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.355548 (E_RNA) where: Base-Base interactions energy: -325.163 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.004 local terms energy: -163.189502 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -26.761 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -440.481758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.481758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.481758 (E_RNA) where: Base-Base interactions energy: -292.193 where: short stacking energy: -123.035 Base-Backbone interact. energy: -0.709 local terms energy: -147.579065 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -448.579643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.579643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.579643 (E_RNA) where: Base-Base interactions energy: -300.649 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.053 local terms energy: -147.877978 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.685 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -371.208423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.208423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.208423 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -104.682 Base-Backbone interact. energy: -0.494 local terms energy: -133.765438 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -284.998899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.998899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.998899 (E_RNA) where: Base-Base interactions energy: -164.727 where: short stacking energy: -92.091 Base-Backbone interact. energy: -1.467 local terms energy: -118.804602 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -19.734 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: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -266.661586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.661586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.661586 (E_RNA) where: Base-Base interactions energy: -164.050 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.561 local terms energy: -102.050647 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -187.304202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.304202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.304202 (E_RNA) where: Base-Base interactions energy: -102.377 where: short stacking energy: -48.947 Base-Backbone interact. energy: -0.432 local terms energy: -84.494725 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -9.954 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -144.739985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.739985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.739985 (E_RNA) where: Base-Base interactions energy: -59.761 where: short stacking energy: -52.598 Base-Backbone interact. energy: -0.268 local terms energy: -84.711137 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -135.180819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.180819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.180819 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -40.224 Base-Backbone interact. energy: -0.066 local terms energy: -92.369187 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -475.635190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.635190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.635190 (E_RNA) where: Base-Base interactions energy: -317.722 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.006 local terms energy: -157.907083 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -469.758037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.758037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.758037 (E_RNA) where: Base-Base interactions energy: -321.997 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.306 local terms energy: -147.454894 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -430.820921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.820921 (E_RNA) where: Base-Base interactions energy: -287.658 where: short stacking energy: -134.469 Base-Backbone interact. energy: -0.178 local terms energy: -142.984207 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -448.102668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.102668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.102668 (E_RNA) where: Base-Base interactions energy: -308.661 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.045 local terms energy: -139.396873 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -376.083190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.083190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.083190 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.164 local terms energy: -122.538489 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -23.964 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: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -280.954562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.954562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.954562 (E_RNA) where: Base-Base interactions energy: -172.829 where: short stacking energy: -95.001 Base-Backbone interact. energy: 1.641 local terms energy: -109.766192 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -20.111 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -221.912367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.912367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.912367 (E_RNA) where: Base-Base interactions energy: -118.297 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.519 local terms energy: -103.096581 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -221.922531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.922531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.922531 (E_RNA) where: Base-Base interactions energy: -116.372 where: short stacking energy: -67.308 Base-Backbone interact. energy: -0.158 local terms energy: -105.392481 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -153.563332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.563332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.563332 (E_RNA) where: Base-Base interactions energy: -60.629 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.059 local terms energy: -92.875877 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: 3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -153.228645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.228645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.228645 (E_RNA) where: Base-Base interactions energy: -54.837 where: short stacking energy: -54.768 Base-Backbone interact. energy: -0.152 local terms energy: -98.239746 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -476.108091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.108091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.108091 (E_RNA) where: Base-Base interactions energy: -323.900 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.042 local terms energy: -152.165811 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -40.335 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: 70 Temperature: 0.950000 Total energy: -474.875245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.875245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.875245 (E_RNA) where: Base-Base interactions energy: -319.561 where: short stacking energy: -151.346 Base-Backbone interact. energy: 0.076 local terms energy: -155.389963 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -458.800812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.800812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800812 (E_RNA) where: Base-Base interactions energy: -310.059 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.017 local terms energy: -148.725020 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -434.883600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.883600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.883600 (E_RNA) where: Base-Base interactions energy: -280.770 where: short stacking energy: -124.836 Base-Backbone interact. energy: 0.997 local terms energy: -155.110572 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -364.264825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.264825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.264825 (E_RNA) where: Base-Base interactions energy: -251.557 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.196 local terms energy: -112.512165 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -243.299467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.299467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.299467 (E_RNA) where: Base-Base interactions energy: -124.923 where: short stacking energy: -81.973 Base-Backbone interact. energy: -0.343 local terms energy: -118.033773 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -17.491 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -209.797969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.797969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.797969 (E_RNA) where: Base-Base interactions energy: -116.834 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.174 local terms energy: -92.789272 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -249.403335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.403335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.403335 (E_RNA) where: Base-Base interactions energy: -131.971 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.869 local terms energy: -116.563623 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -130.668675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.668675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.668675 (E_RNA) where: Base-Base interactions energy: -58.619 where: short stacking energy: -35.119 Base-Backbone interact. energy: 2.271 local terms energy: -74.320540 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -140.259929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.259929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.259929 (E_RNA) where: Base-Base interactions energy: -50.414 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.512 local terms energy: -89.333833 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: 1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -477.309848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.309848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.309848 (E_RNA) where: Base-Base interactions energy: -311.868 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.220 local terms energy: -165.221878 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -475.427105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.427105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.427105 (E_RNA) where: Base-Base interactions energy: -323.974 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.306 local terms energy: -151.147075 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -456.429234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.429234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.429234 (E_RNA) where: Base-Base interactions energy: -312.242 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.220 local terms energy: -143.966846 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -374.038998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.038998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.038998 (E_RNA) where: Base-Base interactions energy: -254.851 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.127 local terms energy: -119.060307 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -24.769 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -414.084250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.084250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.084250 (E_RNA) where: Base-Base interactions energy: -270.395 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.884 local terms energy: -142.804706 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -255.419993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.419993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.419993 (E_RNA) where: Base-Base interactions energy: -145.233 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.298 local terms energy: -109.889275 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -14.157 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -229.728253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.728253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.728253 (E_RNA) where: Base-Base interactions energy: -132.549 where: short stacking energy: -66.968 Base-Backbone interact. energy: -1.559 local terms energy: -95.620877 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -207.240439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.240439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.240439 (E_RNA) where: Base-Base interactions energy: -115.362 where: short stacking energy: -57.133 Base-Backbone interact. energy: -1.595 local terms energy: -90.283595 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -15.949 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: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -140.346230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.346230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.346230 (E_RNA) where: Base-Base interactions energy: -51.999 where: short stacking energy: -52.154 Base-Backbone interact. energy: -0.641 local terms energy: -87.706656 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -170.473883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.473883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.473883 (E_RNA) where: Base-Base interactions energy: -78.871 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.324 local terms energy: -91.279324 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -473.320502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.320502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.320502 (E_RNA) where: Base-Base interactions energy: -315.643 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.851 local terms energy: -156.825843 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -473.791211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.791211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.791211 (E_RNA) where: Base-Base interactions energy: -323.971 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.284 local terms energy: -149.535975 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -46.198 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: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -462.657919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.657919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.657919 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.370 local terms energy: -150.426202 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -44.514 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -390.700744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.700744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.700744 (E_RNA) where: Base-Base interactions energy: -267.910 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.295 local terms energy: -122.495671 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -30.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -400.167481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.167481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.167481 (E_RNA) where: Base-Base interactions energy: -257.169 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.914 local terms energy: -142.084107 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -230.663193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.663193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.663193 (E_RNA) where: Base-Base interactions energy: -131.699 where: short stacking energy: -73.568 Base-Backbone interact. energy: -1.049 local terms energy: -97.915983 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -256.182577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.182577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.182577 (E_RNA) where: Base-Base interactions energy: -147.858 where: short stacking energy: -81.957 Base-Backbone interact. energy: -0.133 local terms energy: -108.191528 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -229.552510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.552510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.552510 (E_RNA) where: Base-Base interactions energy: -125.866 where: short stacking energy: -75.859 Base-Backbone interact. energy: -0.807 local terms energy: -102.879012 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -148.084463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.084463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.084463 (E_RNA) where: Base-Base interactions energy: -54.216 where: short stacking energy: -43.497 Base-Backbone interact. energy: 3.998 local terms energy: -97.866567 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -4.427 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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -136.862316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.862316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.862316 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.234 local terms energy: -91.352760 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: 6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -474.701075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.701075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.701075 (E_RNA) where: Base-Base interactions energy: -313.357 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.296 local terms energy: -161.048260 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -468.766101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.766101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.766101 (E_RNA) where: Base-Base interactions energy: -311.751 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.029 local terms energy: -156.985471 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -42.316 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -439.229989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.229989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.229989 (E_RNA) where: Base-Base interactions energy: -295.497 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.159 local terms energy: -143.574078 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -432.947074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.947074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.947074 (E_RNA) where: Base-Base interactions energy: -293.816 where: short stacking energy: -138.600 Base-Backbone interact. energy: -1.000 local terms energy: -138.131647 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -402.417219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.417219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.417219 (E_RNA) where: Base-Base interactions energy: -275.140 where: short stacking energy: -110.389 Base-Backbone interact. energy: -2.669 local terms energy: -124.608424 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -240.351113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.351113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.351113 (E_RNA) where: Base-Base interactions energy: -134.975 where: short stacking energy: -82.377 Base-Backbone interact. energy: 1.300 local terms energy: -106.676247 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -222.755271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.755271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.755271 (E_RNA) where: Base-Base interactions energy: -119.644 where: short stacking energy: -58.985 Base-Backbone interact. energy: -0.552 local terms energy: -102.559025 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -214.035203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.035203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.035203 (E_RNA) where: Base-Base interactions energy: -108.575 where: short stacking energy: -78.405 Base-Backbone interact. energy: -0.273 local terms energy: -105.187694 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -152.357115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.357115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.357115 (E_RNA) where: Base-Base interactions energy: -56.400 where: short stacking energy: -44.295 Base-Backbone interact. energy: 0.184 local terms energy: -96.140748 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -162.319831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.319831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.319831 (E_RNA) where: Base-Base interactions energy: -64.555 where: short stacking energy: -64.555 Base-Backbone interact. energy: -0.134 local terms energy: -97.630371 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -485.699390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.699390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.699390 (E_RNA) where: Base-Base interactions energy: -322.636 where: short stacking energy: -139.063 Base-Backbone interact. energy: -2.009 local terms energy: -161.053642 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -463.223459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.223459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.223459 (E_RNA) where: Base-Base interactions energy: -320.900 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.057 local terms energy: -142.266390 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -461.512480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.512480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.512480 (E_RNA) where: Base-Base interactions energy: -315.923 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.018 local terms energy: -145.570874 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -431.541869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.541869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.541869 (E_RNA) where: Base-Base interactions energy: -291.536 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.349 local terms energy: -139.656243 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -375.477117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.477117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.477117 (E_RNA) where: Base-Base interactions energy: -255.215 where: short stacking energy: -107.480 Base-Backbone interact. energy: -1.302 local terms energy: -118.960070 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -24.824 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: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -242.523682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.523682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.523682 (E_RNA) where: Base-Base interactions energy: -124.984 where: short stacking energy: -72.774 Base-Backbone interact. energy: -0.134 local terms energy: -117.406177 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -233.540206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.540206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.540206 (E_RNA) where: Base-Base interactions energy: -119.103 where: short stacking energy: -73.897 Base-Backbone interact. energy: -0.447 local terms energy: -113.990332 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -228.129816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.129816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.129816 (E_RNA) where: Base-Base interactions energy: -129.648 where: short stacking energy: -78.024 Base-Backbone interact. energy: -1.890 local terms energy: -96.591992 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -16.455 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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -148.820639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.820639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.820639 (E_RNA) where: Base-Base interactions energy: -53.270 where: short stacking energy: -53.370 Base-Backbone interact. energy: -0.382 local terms energy: -95.168901 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -8.594 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: 74 Temperature: 1.350000 Total energy: -139.772981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.772981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.772981 (E_RNA) where: Base-Base interactions energy: -66.507 where: short stacking energy: -60.380 Base-Backbone interact. energy: 1.528 local terms energy: -74.794674 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -473.766348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.766348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.766348 (E_RNA) where: Base-Base interactions energy: -315.783 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.065 local terms energy: -157.918548 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -468.541911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.541911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.541911 (E_RNA) where: Base-Base interactions energy: -313.131 where: short stacking energy: -140.490 Base-Backbone interact. energy: 0.325 local terms energy: -155.735963 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -22.228 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -458.792052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.792052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.792052 (E_RNA) where: Base-Base interactions energy: -314.961 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.391 local terms energy: -143.440155 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -19.104 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: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -426.092349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.092349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.092349 (E_RNA) where: Base-Base interactions energy: -282.717 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.420 local terms energy: -142.956234 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -368.361704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.361704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.361704 (E_RNA) where: Base-Base interactions energy: -250.156 where: short stacking energy: -108.227 Base-Backbone interact. energy: -1.830 local terms energy: -116.376062 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -238.198064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.198064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.198064 (E_RNA) where: Base-Base interactions energy: -137.072 where: short stacking energy: -82.153 Base-Backbone interact. energy: 0.880 local terms energy: -102.006552 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -12.009 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -245.185388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.185388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.185388 (E_RNA) where: Base-Base interactions energy: -147.447 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.335 local terms energy: -97.403724 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -14.975 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: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -216.484742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.484742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.484742 (E_RNA) where: Base-Base interactions energy: -120.761 where: short stacking energy: -67.402 Base-Backbone interact. energy: -1.412 local terms energy: -94.311589 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -165.063656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.063656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.063656 (E_RNA) where: Base-Base interactions energy: -70.934 where: short stacking energy: -56.960 Base-Backbone interact. energy: -0.778 local terms energy: -93.351567 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -144.329347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.329347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.329347 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -48.084 Base-Backbone interact. energy: 0.336 local terms energy: -96.016974 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -475.846952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.846952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.846952 (E_RNA) where: Base-Base interactions energy: -322.494 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.063 local terms energy: -153.290161 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -466.671487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.671487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.671487 (E_RNA) where: Base-Base interactions energy: -303.459 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.613 local terms energy: -162.599572 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -44.501 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -451.478609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.478609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.478609 (E_RNA) where: Base-Base interactions energy: -309.577 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.342 local terms energy: -141.559286 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.525 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -439.484393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.484393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.484393 (E_RNA) where: Base-Base interactions energy: -290.906 where: short stacking energy: -140.824 Base-Backbone interact. energy: 1.457 local terms energy: -150.034940 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -384.622388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.622388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.622388 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -112.693 Base-Backbone interact. energy: -0.120 local terms energy: -122.411826 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -260.945563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.945563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.945563 (E_RNA) where: Base-Base interactions energy: -142.420 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.123 local terms energy: -118.403096 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -224.137429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.137429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.137429 (E_RNA) where: Base-Base interactions energy: -119.156 where: short stacking energy: -72.559 Base-Backbone interact. energy: 0.075 local terms energy: -105.056087 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -247.599728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.599728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.599728 (E_RNA) where: Base-Base interactions energy: -137.710 where: short stacking energy: -70.192 Base-Backbone interact. energy: -0.907 local terms energy: -108.982330 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -141.595707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.595707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.595707 (E_RNA) where: Base-Base interactions energy: -54.293 where: short stacking energy: -49.522 Base-Backbone interact. energy: 1.175 local terms energy: -88.477519 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -142.750419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.750419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.750419 (E_RNA) where: Base-Base interactions energy: -56.484 where: short stacking energy: -48.283 Base-Backbone interact. energy: -1.240 local terms energy: -85.026290 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -477.878023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.878023 (E_RNA) where: Base-Base interactions energy: -318.561 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.024 local terms energy: -159.292776 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -475.818909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.818909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.818909 (E_RNA) where: Base-Base interactions energy: -325.153 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.002 local terms energy: -150.663209 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -460.553215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.553215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.553215 (E_RNA) where: Base-Base interactions energy: -304.933 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.013 local terms energy: -155.607637 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -381.703589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.703589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703589 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.154 local terms energy: -121.435945 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -19.884 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -417.150520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.150520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.150520 (E_RNA) where: Base-Base interactions energy: -281.041 where: short stacking energy: -121.171 Base-Backbone interact. energy: -0.667 local terms energy: -135.443124 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -218.225323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.225323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225323 (E_RNA) where: Base-Base interactions energy: -113.700 where: short stacking energy: -54.799 Base-Backbone interact. energy: 0.934 local terms energy: -105.459955 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -234.646777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.646777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.646777 (E_RNA) where: Base-Base interactions energy: -132.700 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.177 local terms energy: -101.769814 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -12.640 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -234.331637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.331637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.331637 (E_RNA) where: Base-Base interactions energy: -131.426 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.417 local terms energy: -102.488619 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -14.256 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: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -142.169934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.169934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.169934 (E_RNA) where: Base-Base interactions energy: -47.061 where: short stacking energy: -42.142 Base-Backbone interact. energy: 0.397 local terms energy: -95.505756 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -149.267069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.267069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.267069 (E_RNA) where: Base-Base interactions energy: -71.957 where: short stacking energy: -36.297 Base-Backbone interact. energy: -0.798 local terms energy: -76.512133 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -484.246850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.246850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.246850 (E_RNA) where: Base-Base interactions energy: -320.336 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.546 local terms energy: -163.365146 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -470.826703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.826703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.826703 (E_RNA) where: Base-Base interactions energy: -314.387 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.002 local terms energy: -156.438377 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -38.355 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: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -450.783360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.783360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.783360 (E_RNA) where: Base-Base interactions energy: -294.094 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.124 local terms energy: -156.564765 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -37.923 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: 78 Temperature: 1.050000 Total energy: -383.525475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.525475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.525475 (E_RNA) where: Base-Base interactions energy: -261.649 where: short stacking energy: -101.221 Base-Backbone interact. energy: -0.328 local terms energy: -121.548741 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -26.355 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -426.185324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.185324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.185324 (E_RNA) where: Base-Base interactions energy: -287.479 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.620 local terms energy: -138.085547 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -41.834 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -263.118067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.118067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.118067 (E_RNA) where: Base-Base interactions energy: -152.884 where: short stacking energy: -73.635 Base-Backbone interact. energy: 1.044 local terms energy: -111.278698 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -238.836923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.836923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.836923 (E_RNA) where: Base-Base interactions energy: -136.424 where: short stacking energy: -70.267 Base-Backbone interact. energy: -0.513 local terms energy: -101.900321 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -212.819409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.819409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.819409 (E_RNA) where: Base-Base interactions energy: -125.714 where: short stacking energy: -76.588 Base-Backbone interact. energy: -0.320 local terms energy: -86.785547 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -135.511015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.511015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.511015 (E_RNA) where: Base-Base interactions energy: -48.466 where: short stacking energy: -37.253 Base-Backbone interact. energy: 0.721 local terms energy: -87.766609 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.826 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: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -188.496001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.496001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.496001 (E_RNA) where: Base-Base interactions energy: -116.388 where: short stacking energy: -57.242 Base-Backbone interact. energy: -0.015 local terms energy: -72.092728 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: 0.384 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -485.126996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.126996 (E_RNA) where: Base-Base interactions energy: -327.025 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.031 local terms energy: -158.071001 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -461.174997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.174997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.174997 (E_RNA) where: Base-Base interactions energy: -307.303 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.010 local terms energy: -153.862223 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -462.972654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.972654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.972654 (E_RNA) where: Base-Base interactions energy: -307.761 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.071 local terms energy: -155.140669 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -45.067 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -413.904237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.904237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.904237 (E_RNA) where: Base-Base interactions energy: -274.669 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.770 local terms energy: -138.465688 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -388.630768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.630768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.630768 (E_RNA) where: Base-Base interactions energy: -263.290 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.258 local terms energy: -125.082468 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -27.177 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -252.171225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.171225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.171225 (E_RNA) where: Base-Base interactions energy: -151.522 where: short stacking energy: -71.551 Base-Backbone interact. energy: -1.684 local terms energy: -98.965150 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -13.302 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -225.772974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.772974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.772974 (E_RNA) where: Base-Base interactions energy: -123.782 where: short stacking energy: -68.115 Base-Backbone interact. energy: -0.261 local terms energy: -101.729857 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -143.241725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.241725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.241725 (E_RNA) where: Base-Base interactions energy: -50.346 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.374 local terms energy: -92.522032 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -203.852100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.852100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.852100 (E_RNA) where: Base-Base interactions energy: -115.260 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.145 local terms energy: -88.446942 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -206.589430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.589430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.589430 (E_RNA) where: Base-Base interactions energy: -108.760 where: short stacking energy: -58.211 Base-Backbone interact. energy: 0.455 local terms energy: -98.284428 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -480.597329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.597329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.597329 (E_RNA) where: Base-Base interactions energy: -323.488 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.618 local terms energy: -156.491505 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -480.323415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.323415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.323415 (E_RNA) where: Base-Base interactions energy: -316.043 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.036 local terms energy: -164.244195 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -454.189938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.189938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.189938 (E_RNA) where: Base-Base interactions energy: -304.462 where: short stacking energy: -131.323 Base-Backbone interact. energy: -0.094 local terms energy: -149.634392 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -35.909 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: 80 Temperature: 1.050000 Total energy: -417.684192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.684192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.684192 (E_RNA) where: Base-Base interactions energy: -285.840 where: short stacking energy: -125.780 Base-Backbone interact. energy: -0.639 local terms energy: -131.204858 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -377.137774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.137774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.137774 (E_RNA) where: Base-Base interactions energy: -257.347 where: short stacking energy: -99.261 Base-Backbone interact. energy: 0.128 local terms energy: -119.918756 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -24.398 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: 80 Temperature: 1.150000 Total energy: -283.860755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.860755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.860755 (E_RNA) where: Base-Base interactions energy: -175.981 where: short stacking energy: -84.199 Base-Backbone interact. energy: -1.021 local terms energy: -106.858805 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -14.677 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: 80 Temperature: 1.200000 Total energy: -248.261264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.261264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.261264 (E_RNA) where: Base-Base interactions energy: -143.275 where: short stacking energy: -81.421 Base-Backbone interact. energy: -0.517 local terms energy: -104.468450 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -164.867228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.867228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.867228 (E_RNA) where: Base-Base interactions energy: -68.066 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.218 local terms energy: -96.582459 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -274.072817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.072817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.072817 (E_RNA) where: Base-Base interactions energy: -168.597 where: short stacking energy: -74.426 Base-Backbone interact. energy: -1.044 local terms energy: -104.432289 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -183.263841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.263841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.263841 (E_RNA) where: Base-Base interactions energy: -98.004 where: short stacking energy: -50.521 Base-Backbone interact. energy: -1.485 local terms energy: -83.775529 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -453.190579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.190579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.190579 (E_RNA) where: Base-Base interactions energy: -304.211 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.129 local terms energy: -148.850681 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -470.145821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.145821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.145821 (E_RNA) where: Base-Base interactions energy: -310.350 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.023 local terms energy: -159.773301 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -45.516 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -462.458019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.458019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.458019 (E_RNA) where: Base-Base interactions energy: -312.039 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.153 local terms energy: -150.266055 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -43.737 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -420.028552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.028552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.028552 (E_RNA) where: Base-Base interactions energy: -283.992 where: short stacking energy: -136.319 Base-Backbone interact. energy: -0.051 local terms energy: -135.984781 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -45.821 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -374.821360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.821360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.821360 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -94.212 Base-Backbone interact. energy: -0.338 local terms energy: -121.989488 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -14.765 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -293.721746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.721746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.721746 (E_RNA) where: Base-Base interactions energy: -175.380 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.434 local terms energy: -117.907737 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -17.120 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -226.953718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.953718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.953718 (E_RNA) where: Base-Base interactions energy: -130.792 where: short stacking energy: -73.894 Base-Backbone interact. energy: -0.521 local terms energy: -95.639952 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -292.996634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.996634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.996634 (E_RNA) where: Base-Base interactions energy: -190.697 where: short stacking energy: -83.473 Base-Backbone interact. energy: -0.945 local terms energy: -101.354898 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -146.640603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.640603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.640603 (E_RNA) where: Base-Base interactions energy: -66.207 where: short stacking energy: -34.015 Base-Backbone interact. energy: -0.246 local terms energy: -80.187556 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: 3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -203.753509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.753509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.753509 (E_RNA) where: Base-Base interactions energy: -101.581 where: short stacking energy: -50.333 Base-Backbone interact. energy: 3.559 local terms energy: -105.730738 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -488.460888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.460888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.460888 (E_RNA) where: Base-Base interactions energy: -329.414 where: short stacking energy: -150.350 Base-Backbone interact. energy: -0.104 local terms energy: -158.943175 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -20.969 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -473.001182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.001182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001182 (E_RNA) where: Base-Base interactions energy: -321.946 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.256 local terms energy: -150.798285 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -39.947 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -445.805448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.805448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.805448 (E_RNA) where: Base-Base interactions energy: -292.888 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.113 local terms energy: -152.804448 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -44.779 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -440.889259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.889259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.889259 (E_RNA) where: Base-Base interactions energy: -292.224 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.028 local terms energy: -148.637829 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -368.860193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.860193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.860193 (E_RNA) where: Base-Base interactions energy: -255.958 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.272 local terms energy: -112.629688 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -271.137689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.137689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.137689 (E_RNA) where: Base-Base interactions energy: -176.170 where: short stacking energy: -94.845 Base-Backbone interact. energy: -0.978 local terms energy: -93.990350 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -266.594904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.594904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.594904 (E_RNA) where: Base-Base interactions energy: -165.060 where: short stacking energy: -75.851 Base-Backbone interact. energy: -0.630 local terms energy: -100.904948 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -218.080803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.080803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.080803 (E_RNA) where: Base-Base interactions energy: -120.392 where: short stacking energy: -79.876 Base-Backbone interact. energy: 0.594 local terms energy: -98.283120 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -11.914 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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -204.221028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.221028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.221028 (E_RNA) where: Base-Base interactions energy: -106.292 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.147 local terms energy: -97.781355 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -127.346173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.346173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.346173 (E_RNA) where: Base-Base interactions energy: -51.089 where: short stacking energy: -29.481 Base-Backbone interact. energy: -0.703 local terms energy: -75.554566 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: 5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -484.289740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.289740 (E_RNA) where: Base-Base interactions energy: -332.049 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.526 local terms energy: -151.715522 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -19.149 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: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -465.481708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.481708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.481708 (E_RNA) where: Base-Base interactions energy: -308.909 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.010 local terms energy: -156.563314 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -435.559059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.559059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559059 (E_RNA) where: Base-Base interactions energy: -293.093 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.166 local terms energy: -142.300870 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -41.009 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: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -449.417357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.417357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.417357 (E_RNA) where: Base-Base interactions energy: -302.115 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.424 local terms energy: -146.878335 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -342.477715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.477715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.477715 (E_RNA) where: Base-Base interactions energy: -224.463 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.283 local terms energy: -117.731355 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -277.527261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.527261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.527261 (E_RNA) where: Base-Base interactions energy: -162.820 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.954 local terms energy: -113.753179 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -229.821666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.821666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.821666 (E_RNA) where: Base-Base interactions energy: -129.402 where: short stacking energy: -74.930 Base-Backbone interact. energy: -0.262 local terms energy: -100.157888 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -220.707739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.707739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.707739 (E_RNA) where: Base-Base interactions energy: -118.843 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.740 local terms energy: -101.124719 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -205.782664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.782664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.782664 (E_RNA) where: Base-Base interactions energy: -112.424 where: short stacking energy: -47.001 Base-Backbone interact. energy: 1.692 local terms energy: -95.049841 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -138.464852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.464852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.464852 (E_RNA) where: Base-Base interactions energy: -57.636 where: short stacking energy: -34.886 Base-Backbone interact. energy: -0.486 local terms energy: -80.342756 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: 6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -478.474701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.474701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.474701 (E_RNA) where: Base-Base interactions energy: -321.576 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.002 local terms energy: -156.897279 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.436 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -465.736337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.736337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.736337 (E_RNA) where: Base-Base interactions energy: -318.421 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.119 local terms energy: -147.196235 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -451.209396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.209396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.209396 (E_RNA) where: Base-Base interactions energy: -304.338 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.109 local terms energy: -146.762647 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -431.062318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.062318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.062318 (E_RNA) where: Base-Base interactions energy: -282.534 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.943 local terms energy: -147.585868 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -20.918 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -360.866274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.866274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.866274 (E_RNA) where: Base-Base interactions energy: -245.759 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.328 local terms energy: -114.779439 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -270.841779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.841779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.841779 (E_RNA) where: Base-Base interactions energy: -160.278 where: short stacking energy: -75.679 Base-Backbone interact. energy: -1.314 local terms energy: -109.248916 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -15.428 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -233.603684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.603684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.603684 (E_RNA) where: Base-Base interactions energy: -123.406 where: short stacking energy: -72.417 Base-Backbone interact. energy: 0.621 local terms energy: -110.818921 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -226.936284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.936284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.936284 (E_RNA) where: Base-Base interactions energy: -125.336 where: short stacking energy: -63.835 Base-Backbone interact. energy: -0.267 local terms energy: -101.333855 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -205.691855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.691855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.691855 (E_RNA) where: Base-Base interactions energy: -119.798 where: short stacking energy: -59.419 Base-Backbone interact. energy: -0.319 local terms energy: -85.574511 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -16.012 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -135.238397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.238397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.238397 (E_RNA) where: Base-Base interactions energy: -54.114 where: short stacking energy: -41.052 Base-Backbone interact. energy: 0.336 local terms energy: -81.459935 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -9.292 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -473.388661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.388661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.388661 (E_RNA) where: Base-Base interactions energy: -316.139 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.074 local terms energy: -157.176297 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -46.979 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: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -469.923552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.923552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.923552 (E_RNA) where: Base-Base interactions energy: -324.412 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.481 local terms energy: -145.030820 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -448.208862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.208862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.208862 (E_RNA) where: Base-Base interactions energy: -306.232 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.941 local terms energy: -141.035536 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -432.406382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.406382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.406382 (E_RNA) where: Base-Base interactions energy: -287.362 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.623 local terms energy: -144.421266 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -336.408873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.408873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.408873 (E_RNA) where: Base-Base interactions energy: -210.927 where: short stacking energy: -96.332 Base-Backbone interact. energy: -1.218 local terms energy: -124.264018 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -278.142608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.142608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.142608 (E_RNA) where: Base-Base interactions energy: -168.268 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.193 local terms energy: -109.680719 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -232.470948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.470948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.470948 (E_RNA) where: Base-Base interactions energy: -121.590 where: short stacking energy: -76.523 Base-Backbone interact. energy: 0.032 local terms energy: -110.913433 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -18.417 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -269.852973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.852973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.852973 (E_RNA) where: Base-Base interactions energy: -170.652 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.148 local terms energy: -99.053438 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -15.046 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -223.632713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.632713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.632713 (E_RNA) where: Base-Base interactions energy: -115.716 where: short stacking energy: -68.502 Base-Backbone interact. energy: 0.293 local terms energy: -108.209345 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -117.825165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.825165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.825165 (E_RNA) where: Base-Base interactions energy: -33.684 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.154 local terms energy: -83.987345 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: 6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -477.054163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.054163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.054163 (E_RNA) where: Base-Base interactions energy: -317.264 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.805 local terms energy: -158.985638 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -472.034488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.034488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.034488 (E_RNA) where: Base-Base interactions energy: -310.384 where: short stacking energy: -146.761 Base-Backbone interact. energy: 0.751 local terms energy: -162.401999 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -446.335747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.335747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.335747 (E_RNA) where: Base-Base interactions energy: -310.355 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.201 local terms energy: -135.779699 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -421.612004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.612004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.612004 (E_RNA) where: Base-Base interactions energy: -275.846 where: short stacking energy: -134.521 Base-Backbone interact. energy: -0.861 local terms energy: -144.904898 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -357.302210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.302210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.302210 (E_RNA) where: Base-Base interactions energy: -223.756 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.325 local terms energy: -133.221550 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -276.470914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.470914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.470914 (E_RNA) where: Base-Base interactions energy: -166.571 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.183 local terms energy: -109.716478 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -289.484448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.484448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.484448 (E_RNA) where: Base-Base interactions energy: -179.738 where: short stacking energy: -92.634 Base-Backbone interact. energy: -0.162 local terms energy: -109.584932 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -199.916745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.916745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.916745 (E_RNA) where: Base-Base interactions energy: -110.279 where: short stacking energy: -57.376 Base-Backbone interact. energy: 1.097 local terms energy: -90.734895 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -234.620347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.620347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.620347 (E_RNA) where: Base-Base interactions energy: -137.093 where: short stacking energy: -87.811 Base-Backbone interact. energy: -0.221 local terms energy: -97.306504 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -127.311243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.311243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.311243 (E_RNA) where: Base-Base interactions energy: -38.306 where: short stacking energy: -33.815 Base-Backbone interact. energy: -0.270 local terms energy: -88.734325 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -470.265176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.265176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.265176 (E_RNA) where: Base-Base interactions energy: -310.691 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.646 local terms energy: -158.928140 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -479.922134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.922134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.922134 (E_RNA) where: Base-Base interactions energy: -322.367 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.003 local terms energy: -157.552299 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.895 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -455.349979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.349979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.349979 (E_RNA) where: Base-Base interactions energy: -308.796 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.675 local terms energy: -145.879291 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -37.736 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: 87 Temperature: 1.050000 Total energy: -353.148008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.148008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.148008 (E_RNA) where: Base-Base interactions energy: -224.295 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.263 local terms energy: -128.589972 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -30.174 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -413.499956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.499956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.499956 (E_RNA) where: Base-Base interactions energy: -272.974 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.476 local terms energy: -140.049834 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.341 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -305.692729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.692729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.692729 (E_RNA) where: Base-Base interactions energy: -185.061 where: short stacking energy: -80.303 Base-Backbone interact. energy: 0.326 local terms energy: -120.957667 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -283.463813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.463813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.463813 (E_RNA) where: Base-Base interactions energy: -166.797 where: short stacking energy: -74.927 Base-Backbone interact. energy: -0.146 local terms energy: -116.521081 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -16.632 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: 87 Temperature: 1.250000 Total energy: -221.590533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.590533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.590533 (E_RNA) where: Base-Base interactions energy: -124.905 where: short stacking energy: -74.609 Base-Backbone interact. energy: 0.512 local terms energy: -97.197627 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -149.505216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.505216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.505216 (E_RNA) where: Base-Base interactions energy: -56.019 where: short stacking energy: -45.485 Base-Backbone interact. energy: -2.459 local terms energy: -91.027094 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -140.333763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.333763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.333763 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -41.857 Base-Backbone interact. energy: -0.216 local terms energy: -92.911088 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -485.903303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.903303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.903303 (E_RNA) where: Base-Base interactions energy: -331.509 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.001 local terms energy: -154.393284 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -24.817 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: 88 Temperature: 0.950000 Total energy: -465.925750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.925750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.925750 (E_RNA) where: Base-Base interactions energy: -317.436 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.128 local terms energy: -148.361841 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -455.548189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.548189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.548189 (E_RNA) where: Base-Base interactions energy: -306.939 where: short stacking energy: -141.499 Base-Backbone interact. energy: 0.245 local terms energy: -148.854093 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -39.430 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -367.294648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.294648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.294648 (E_RNA) where: Base-Base interactions energy: -255.165 where: short stacking energy: -92.217 Base-Backbone interact. energy: 1.067 local terms energy: -113.196842 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -416.682913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.682913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.682913 (E_RNA) where: Base-Base interactions energy: -279.477 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.690 local terms energy: -136.516549 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -16.943 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -297.340788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.340788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.340788 (E_RNA) where: Base-Base interactions energy: -203.724 where: short stacking energy: -84.254 Base-Backbone interact. energy: -0.832 local terms energy: -92.784465 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -15.008 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: 88 Temperature: 1.200000 Total energy: -302.866542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.866542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.866542 (E_RNA) where: Base-Base interactions energy: -191.374 where: short stacking energy: -76.516 Base-Backbone interact. energy: -1.374 local terms energy: -110.118953 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -234.265128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.265128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.265128 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.620 local terms energy: -88.654257 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -140.744996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.744996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.744996 (E_RNA) where: Base-Base interactions energy: -56.456 where: short stacking energy: -51.320 Base-Backbone interact. energy: -0.499 local terms energy: -83.789905 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -136.108145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.108145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.108145 (E_RNA) where: Base-Base interactions energy: -53.207 where: short stacking energy: -43.947 Base-Backbone interact. energy: -0.744 local terms energy: -82.157135 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -488.473739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473739 (E_RNA) where: Base-Base interactions energy: -326.067 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.022 local terms energy: -162.384240 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.684 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -465.652919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.652919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.652919 (E_RNA) where: Base-Base interactions energy: -313.959 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.625 local terms energy: -151.069676 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -465.405134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.405134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.405134 (E_RNA) where: Base-Base interactions energy: -308.980 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.007 local terms energy: -156.418355 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -437.973513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.973513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.973513 (E_RNA) where: Base-Base interactions energy: -291.729 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.217 local terms energy: -146.028075 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -43.532 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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -322.716728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.716728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.716728 (E_RNA) where: Base-Base interactions energy: -216.000 where: short stacking energy: -87.451 Base-Backbone interact. energy: -0.252 local terms energy: -106.464946 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -380.463799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.463799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.463799 (E_RNA) where: Base-Base interactions energy: -254.816 where: short stacking energy: -114.535 Base-Backbone interact. energy: -0.824 local terms energy: -124.823685 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -268.387434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.387434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.387434 (E_RNA) where: Base-Base interactions energy: -171.659 where: short stacking energy: -84.703 Base-Backbone interact. energy: 2.657 local terms energy: -99.385472 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -217.166496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.166496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.166496 (E_RNA) where: Base-Base interactions energy: -118.902 where: short stacking energy: -63.293 Base-Backbone interact. energy: -0.451 local terms energy: -97.813329 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -164.880954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.880954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.880954 (E_RNA) where: Base-Base interactions energy: -70.538 where: short stacking energy: -45.350 Base-Backbone interact. energy: -0.242 local terms energy: -94.100383 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.526 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -154.372845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.372845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.372845 (E_RNA) where: Base-Base interactions energy: -84.020 where: short stacking energy: -42.671 Base-Backbone interact. energy: 1.713 local terms energy: -72.066253 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: 1.485 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: 90 Temperature: 0.900000 Total energy: -481.194075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.194075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.194075 (E_RNA) where: Base-Base interactions energy: -322.300 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.126 local terms energy: -158.768065 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -458.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.854600 (E_RNA) where: Base-Base interactions energy: -309.752 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.168 local terms energy: -148.934970 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -457.799746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.799746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.799746 (E_RNA) where: Base-Base interactions energy: -306.283 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.013 local terms energy: -151.503416 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -49.297 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -435.240678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.240678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.240678 (E_RNA) where: Base-Base interactions energy: -283.103 where: short stacking energy: -130.709 Base-Backbone interact. energy: -1.273 local terms energy: -150.865270 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -385.226614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.226614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.226614 (E_RNA) where: Base-Base interactions energy: -245.303 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.517 local terms energy: -139.406441 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -330.838223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.838223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.838223 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -97.965 Base-Backbone interact. energy: 0.340 local terms energy: -110.245130 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -265.215122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.215122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.215122 (E_RNA) where: Base-Base interactions energy: -174.682 where: short stacking energy: -68.355 Base-Backbone interact. energy: -1.251 local terms energy: -89.281659 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -168.632014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.632014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.632014 (E_RNA) where: Base-Base interactions energy: -87.566 where: short stacking energy: -42.745 Base-Backbone interact. energy: -1.162 local terms energy: -79.903420 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: 3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -209.376464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.376464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.376464 (E_RNA) where: Base-Base interactions energy: -109.197 where: short stacking energy: -66.360 Base-Backbone interact. energy: 0.302 local terms energy: -100.481819 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -12.453 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -177.926144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.926144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.926144 (E_RNA) where: Base-Base interactions energy: -94.451 where: short stacking energy: -47.074 Base-Backbone interact. energy: 2.388 local terms energy: -85.862889 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -487.119584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.119584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.119584 (E_RNA) where: Base-Base interactions energy: -331.964 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.207 local terms energy: -154.948918 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -42.717 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -466.377299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.377299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.377299 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.667 local terms energy: -154.686243 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -42.624 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: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -451.143649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.143649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.143649 (E_RNA) where: Base-Base interactions energy: -299.508 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.236 local terms energy: -151.399623 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -40.525 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: 91 Temperature: 1.050000 Total energy: -434.352286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.352286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.352286 (E_RNA) where: Base-Base interactions energy: -287.229 where: short stacking energy: -127.048 Base-Backbone interact. energy: -0.051 local terms energy: -147.072512 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -406.876015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.876015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.876015 (E_RNA) where: Base-Base interactions energy: -276.185 where: short stacking energy: -121.780 Base-Backbone interact. energy: -0.679 local terms energy: -130.012065 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -34.061 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -347.335982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.335982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.335982 (E_RNA) where: Base-Base interactions energy: -228.104 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.245 local terms energy: -118.987215 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -243.536623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.536623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.536623 (E_RNA) where: Base-Base interactions energy: -138.990 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.399 local terms energy: -104.148540 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -240.397356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.397356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.397356 (E_RNA) where: Base-Base interactions energy: -134.076 where: short stacking energy: -95.192 Base-Backbone interact. energy: -0.050 local terms energy: -106.271382 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -16.242 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -152.930473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.930473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.930473 (E_RNA) where: Base-Base interactions energy: -62.482 where: short stacking energy: -43.779 Base-Backbone interact. energy: 0.008 local terms energy: -90.456506 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -199.820078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.820078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.820078 (E_RNA) where: Base-Base interactions energy: -114.166 where: short stacking energy: -55.350 Base-Backbone interact. energy: 1.240 local terms energy: -86.893671 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -489.812789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.812789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.812789 (E_RNA) where: Base-Base interactions energy: -331.013 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.190 local terms energy: -158.610292 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -474.751328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.751328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.751328 (E_RNA) where: Base-Base interactions energy: -318.381 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.088 local terms energy: -156.281616 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -468.734511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.734511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734511 (E_RNA) where: Base-Base interactions energy: -311.033 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.004 local terms energy: -157.697267 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -425.506803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.506803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.506803 (E_RNA) where: Base-Base interactions energy: -284.173 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.010 local terms energy: -141.323828 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -433.575131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.575131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.575131 (E_RNA) where: Base-Base interactions energy: -291.248 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.278 local terms energy: -142.049340 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -362.471274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.471274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.471274 (E_RNA) where: Base-Base interactions energy: -229.854 where: short stacking energy: -98.791 Base-Backbone interact. energy: -0.637 local terms energy: -131.980219 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -263.367493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.367493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.367493 (E_RNA) where: Base-Base interactions energy: -158.190 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.828 local terms energy: -104.349090 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -14.045 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -224.864981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.864981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.864981 (E_RNA) where: Base-Base interactions energy: -128.795 where: short stacking energy: -73.818 Base-Backbone interact. energy: -1.038 local terms energy: -95.031361 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -205.812903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.812903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.812903 (E_RNA) where: Base-Base interactions energy: -111.901 where: short stacking energy: -68.548 Base-Backbone interact. energy: 2.809 local terms energy: -96.720788 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -131.233939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.233939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.233939 (E_RNA) where: Base-Base interactions energy: -48.012 where: short stacking energy: -44.221 Base-Backbone interact. energy: -0.183 local terms energy: -83.038411 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -481.254507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.254507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.254507 (E_RNA) where: Base-Base interactions energy: -331.068 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.004 local terms energy: -150.183089 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -476.600211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.600211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.600211 (E_RNA) where: Base-Base interactions energy: -321.963 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.583 local terms energy: -154.054731 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -44.673 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -448.656768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.656768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.656768 (E_RNA) where: Base-Base interactions energy: -302.943 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.698 local terms energy: -145.015856 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -439.656564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.656564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.656564 (E_RNA) where: Base-Base interactions energy: -295.936 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.086 local terms energy: -143.633600 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -412.453394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.453394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.453394 (E_RNA) where: Base-Base interactions energy: -277.075 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.328 local terms energy: -135.050416 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -35.195 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -349.891927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.891927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.891927 (E_RNA) where: Base-Base interactions energy: -225.708 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.580 local terms energy: -123.603901 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -22.757 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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -268.522458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.522458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.522458 (E_RNA) where: Base-Base interactions energy: -155.489 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.039 local terms energy: -112.994440 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -217.450017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.450017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.450017 (E_RNA) where: Base-Base interactions energy: -112.193 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.335 local terms energy: -104.921883 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -216.701132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.701132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.701132 (E_RNA) where: Base-Base interactions energy: -112.903 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.061 local terms energy: -103.736216 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -157.613018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.613018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.613018 (E_RNA) where: Base-Base interactions energy: -77.838 where: short stacking energy: -54.170 Base-Backbone interact. energy: -0.864 local terms energy: -78.911335 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: 0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -483.399249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.399249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.399249 (E_RNA) where: Base-Base interactions energy: -322.785 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.679 local terms energy: -159.934926 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -467.457360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.457360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.457360 (E_RNA) where: Base-Base interactions energy: -315.653 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.004 local terms energy: -151.800845 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -454.277084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.277084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.277084 (E_RNA) where: Base-Base interactions energy: -302.897 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.211 local terms energy: -151.168658 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.431 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: 94 Temperature: 1.050000 Total energy: -452.392791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.392791 (E_RNA) where: Base-Base interactions energy: -307.330 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.271 local terms energy: -144.791871 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -429.154539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.154539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.154539 (E_RNA) where: Base-Base interactions energy: -292.518 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.775 local terms energy: -135.861884 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -42.722 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -342.269985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.269985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.269985 (E_RNA) where: Base-Base interactions energy: -220.892 where: short stacking energy: -95.804 Base-Backbone interact. energy: -0.094 local terms energy: -121.283323 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -230.606675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.606675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.606675 (E_RNA) where: Base-Base interactions energy: -120.151 where: short stacking energy: -59.686 Base-Backbone interact. energy: 0.786 local terms energy: -111.241682 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -242.399484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.399484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.399484 (E_RNA) where: Base-Base interactions energy: -143.042 where: short stacking energy: -85.051 Base-Backbone interact. energy: -0.650 local terms energy: -98.707353 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -16.129 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: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -176.682062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.682062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.682062 (E_RNA) where: Base-Base interactions energy: -87.840 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.787 local terms energy: -88.055751 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -201.834200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.834200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.834200 (E_RNA) where: Base-Base interactions energy: -106.986 where: short stacking energy: -68.108 Base-Backbone interact. energy: -1.981 local terms energy: -92.867718 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -5.293 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -489.367627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.367627 (E_RNA) where: Base-Base interactions energy: -326.722 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.113 local terms energy: -162.532368 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -462.216586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.216586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.216586 (E_RNA) where: Base-Base interactions energy: -312.128 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.011 local terms energy: -150.077388 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -452.436945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.436945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.436945 (E_RNA) where: Base-Base interactions energy: -304.538 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.085 local terms energy: -147.814125 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -39.083 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -450.375523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.375523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.375523 (E_RNA) where: Base-Base interactions energy: -304.220 where: short stacking energy: -140.681 Base-Backbone interact. energy: -1.299 local terms energy: -144.855984 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -426.241156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.241156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.241156 (E_RNA) where: Base-Base interactions energy: -287.172 where: short stacking energy: -124.277 Base-Backbone interact. energy: -0.235 local terms energy: -138.834863 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -238.558680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.558680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.558680 (E_RNA) where: Base-Base interactions energy: -139.514 where: short stacking energy: -83.980 Base-Backbone interact. energy: -1.057 local terms energy: -97.987543 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -343.667297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.667297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.667297 (E_RNA) where: Base-Base interactions energy: -226.230 where: short stacking energy: -94.135 Base-Backbone interact. energy: -1.097 local terms energy: -116.340714 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.598 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -247.978437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.978437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.978437 (E_RNA) where: Base-Base interactions energy: -149.963 where: short stacking energy: -87.720 Base-Backbone interact. energy: 1.077 local terms energy: -99.092394 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -178.497424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.497424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.497424 (E_RNA) where: Base-Base interactions energy: -79.711 where: short stacking energy: -51.669 Base-Backbone interact. energy: -1.977 local terms energy: -96.809545 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -8.864 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: 95 Temperature: 1.350000 Total energy: -191.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.611959 (E_RNA) where: Base-Base interactions energy: -98.116 where: short stacking energy: -54.134 Base-Backbone interact. energy: -0.023 local terms energy: -93.473646 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -476.342012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.342012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.342012 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.001 local terms energy: -158.935296 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -468.711976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.711976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.711976 (E_RNA) where: Base-Base interactions energy: -312.839 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.405 local terms energy: -155.468093 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -445.435528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.435528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.435528 (E_RNA) where: Base-Base interactions energy: -295.606 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.012 local terms energy: -149.817244 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -38.382 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -440.195763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.195763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.195763 (E_RNA) where: Base-Base interactions energy: -301.787 where: short stacking energy: -140.891 Base-Backbone interact. energy: 0.021 local terms energy: -138.430147 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -405.397327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.397327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.397327 (E_RNA) where: Base-Base interactions energy: -268.914 where: short stacking energy: -122.040 Base-Backbone interact. energy: -0.143 local terms energy: -136.339923 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -246.571641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.571641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.571641 (E_RNA) where: Base-Base interactions energy: -136.032 where: short stacking energy: -82.843 Base-Backbone interact. energy: -1.072 local terms energy: -109.466897 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -323.172897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.172897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.172897 (E_RNA) where: Base-Base interactions energy: -217.172 where: short stacking energy: -93.680 Base-Backbone interact. energy: -0.668 local terms energy: -105.332934 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -241.537243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.537243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.537243 (E_RNA) where: Base-Base interactions energy: -147.268 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.383 local terms energy: -93.886523 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -139.525471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.525471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.525471 (E_RNA) where: Base-Base interactions energy: -49.561 where: short stacking energy: -38.864 Base-Backbone interact. energy: -0.780 local terms energy: -89.184086 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -21.546 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: 96 Temperature: 1.350000 Total energy: -142.226319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.226319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.226319 (E_RNA) where: Base-Base interactions energy: -63.422 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.419 local terms energy: -78.384733 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -1.367 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -485.152383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.152383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.152383 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.297 local terms energy: -156.637243 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -46.069 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -477.348222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.348222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.348222 (E_RNA) where: Base-Base interactions energy: -320.162 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.987 local terms energy: -156.199869 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -462.898501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.898501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.898501 (E_RNA) where: Base-Base interactions energy: -328.629 where: short stacking energy: -139.702 Base-Backbone interact. energy: 0.843 local terms energy: -135.112461 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -446.156054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.156054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.156054 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.045 local terms energy: -149.257458 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -398.902841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.902841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.902841 (E_RNA) where: Base-Base interactions energy: -267.354 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.198 local terms energy: -131.350865 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -363.609995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.609995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.609995 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.303 local terms energy: -122.147981 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -15.404 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -232.471508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.471508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.471508 (E_RNA) where: Base-Base interactions energy: -134.486 where: short stacking energy: -86.416 Base-Backbone interact. energy: -0.700 local terms energy: -97.285310 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -247.082993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.082993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.082993 (E_RNA) where: Base-Base interactions energy: -145.406 where: short stacking energy: -70.997 Base-Backbone interact. energy: 0.442 local terms energy: -102.118876 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -152.011281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.011281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.011281 (E_RNA) where: Base-Base interactions energy: -53.530 where: short stacking energy: -48.848 Base-Backbone interact. energy: -0.385 local terms energy: -98.095704 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -126.071425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.071425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.071425 (E_RNA) where: Base-Base interactions energy: -38.025 where: short stacking energy: -36.171 Base-Backbone interact. energy: 1.020 local terms energy: -89.067063 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -1.871 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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -486.044082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.044082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.044082 (E_RNA) where: Base-Base interactions energy: -332.461 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.276 local terms energy: -153.306932 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -470.887610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.887610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.887610 (E_RNA) where: Base-Base interactions energy: -313.310 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.332 local terms energy: -157.246396 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -44.244 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -457.529486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.529486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.529486 (E_RNA) where: Base-Base interactions energy: -310.889 where: short stacking energy: -139.044 Base-Backbone interact. energy: 0.473 local terms energy: -147.112889 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -453.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.549878 (E_RNA) where: Base-Base interactions energy: -309.658 where: short stacking energy: -130.664 Base-Backbone interact. energy: -1.017 local terms energy: -142.874445 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -35.188 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: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -398.581150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.581150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.581150 (E_RNA) where: Base-Base interactions energy: -268.473 where: short stacking energy: -116.807 Base-Backbone interact. energy: 0.559 local terms energy: -130.667412 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.438 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -390.029149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.029149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.029149 (E_RNA) where: Base-Base interactions energy: -256.313 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.654 local terms energy: -133.061712 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -36.466 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -253.808175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.808175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.808175 (E_RNA) where: Base-Base interactions energy: -150.421 where: short stacking energy: -70.010 Base-Backbone interact. energy: -0.569 local terms energy: -102.818363 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -215.036693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.036693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.036693 (E_RNA) where: Base-Base interactions energy: -112.172 where: short stacking energy: -62.093 Base-Backbone interact. energy: 0.559 local terms energy: -103.423503 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -6.044 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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -156.458176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.458176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.458176 (E_RNA) where: Base-Base interactions energy: -69.764 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.817 local terms energy: -85.877120 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -131.747308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.747308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.747308 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -41.001 Base-Backbone interact. energy: -0.280 local terms energy: -91.429558 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: 0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -482.736483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.736483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.736483 (E_RNA) where: Base-Base interactions energy: -321.286 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.003 local terms energy: -161.447786 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -452.678439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.678439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.678439 (E_RNA) where: Base-Base interactions energy: -307.015 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.348 local terms energy: -145.315591 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -464.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.665162 (E_RNA) where: Base-Base interactions energy: -304.051 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.016 local terms energy: -160.598069 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -458.439663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.439663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.439663 (E_RNA) where: Base-Base interactions energy: -316.804 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.102 local terms energy: -141.533680 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -44.256 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -400.272185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.272185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.272185 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -110.093 Base-Backbone interact. energy: -0.424 local terms energy: -135.361491 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -382.799450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.799450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.799450 (E_RNA) where: Base-Base interactions energy: -244.956 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.881 local terms energy: -136.962112 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -259.414447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.414447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.414447 (E_RNA) where: Base-Base interactions energy: -140.115 where: short stacking energy: -83.459 Base-Backbone interact. energy: -0.357 local terms energy: -118.942956 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -19.647 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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -214.136373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.136373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.136373 (E_RNA) where: Base-Base interactions energy: -128.061 where: short stacking energy: -74.129 Base-Backbone interact. energy: -0.356 local terms energy: -85.719750 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -140.820818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.820818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.820818 (E_RNA) where: Base-Base interactions energy: -50.217 where: short stacking energy: -51.431 Base-Backbone interact. energy: -0.130 local terms energy: -90.474255 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -150.151587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.151587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.151587 (E_RNA) where: Base-Base interactions energy: -67.110 where: short stacking energy: -53.524 Base-Backbone interact. energy: 1.471 local terms energy: -84.511742 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -476.142437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.142437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.142437 (E_RNA) where: Base-Base interactions energy: -320.364 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.052 local terms energy: -155.726811 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -41.736 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: 100 Temperature: 0.950000 Total energy: -450.354119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.354119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.354119 (E_RNA) where: Base-Base interactions energy: -305.293 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.149 local terms energy: -144.912415 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -450.611219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.611219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.611219 (E_RNA) where: Base-Base interactions energy: -310.567 where: short stacking energy: -139.844 Base-Backbone interact. energy: 0.115 local terms energy: -140.159104 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -442.127271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.127271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.127271 (E_RNA) where: Base-Base interactions energy: -297.795 where: short stacking energy: -137.924 Base-Backbone interact. energy: 0.331 local terms energy: -144.663434 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -395.231660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.231660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.231660 (E_RNA) where: Base-Base interactions energy: -261.366 where: short stacking energy: -108.880 Base-Backbone interact. energy: -0.099 local terms energy: -133.766602 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -388.256688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.256688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.256688 (E_RNA) where: Base-Base interactions energy: -257.106 where: short stacking energy: -114.163 Base-Backbone interact. energy: -1.227 local terms energy: -129.923957 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -33.542 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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -261.616248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.616248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.616248 (E_RNA) where: Base-Base interactions energy: -142.636 where: short stacking energy: -88.058 Base-Backbone interact. energy: -1.264 local terms energy: -117.715438 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -20.561 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -273.460986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.460986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.460986 (E_RNA) where: Base-Base interactions energy: -179.091 where: short stacking energy: -78.006 Base-Backbone interact. energy: 1.266 local terms energy: -95.636193 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -133.284489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.284489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.284489 (E_RNA) where: Base-Base interactions energy: -52.952 where: short stacking energy: -37.265 Base-Backbone interact. energy: -1.217 local terms energy: -79.116139 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -131.180909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.180909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.180909 (E_RNA) where: Base-Base interactions energy: -34.531 where: short stacking energy: -33.829 Base-Backbone interact. energy: 0.788 local terms energy: -97.438693 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -477.434854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.434854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.434854 (E_RNA) where: Base-Base interactions energy: -320.596 where: short stacking energy: -151.387 Base-Backbone interact. energy: 0.701 local terms energy: -157.539423 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -45.006 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -458.930999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.930999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.930999 (E_RNA) where: Base-Base interactions energy: -306.410 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.055 local terms energy: -152.465883 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -44.122 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -459.332660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.332660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.332660 (E_RNA) where: Base-Base interactions energy: -308.791 where: short stacking energy: -132.143 Base-Backbone interact. energy: -0.171 local terms energy: -150.370769 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -469.092587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.092587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.092587 (E_RNA) where: Base-Base interactions energy: -323.350 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.005 local terms energy: -145.737716 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -408.814069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.814069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.814069 (E_RNA) where: Base-Base interactions energy: -282.048 where: short stacking energy: -117.458 Base-Backbone interact. energy: 0.507 local terms energy: -127.273224 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -38.002 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -397.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.790193 (E_RNA) where: Base-Base interactions energy: -272.886 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.106 local terms energy: -124.798453 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -40.154 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -233.441644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.441644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.441644 (E_RNA) where: Base-Base interactions energy: -141.693 where: short stacking energy: -75.939 Base-Backbone interact. energy: -0.849 local terms energy: -90.898721 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -8.124 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -325.776424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.776424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.776424 (E_RNA) where: Base-Base interactions energy: -227.906 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.320 local terms energy: -97.550471 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -142.106492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.106492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.106492 (E_RNA) where: Base-Base interactions energy: -62.676 where: short stacking energy: -51.598 Base-Backbone interact. energy: -0.459 local terms energy: -78.971437 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -148.985875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.985875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.985875 (E_RNA) where: Base-Base interactions energy: -64.032 where: short stacking energy: -46.055 Base-Backbone interact. energy: 3.917 local terms energy: -88.870646 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -14.352 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -473.589552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.589552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589552 (E_RNA) where: Base-Base interactions energy: -318.940 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.244 local terms energy: -154.405896 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -477.668582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.668582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.668582 (E_RNA) where: Base-Base interactions energy: -317.042 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.222 local terms energy: -160.404077 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -44.253 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -440.931339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.931339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.931339 (E_RNA) where: Base-Base interactions energy: -292.400 where: short stacking energy: -125.040 Base-Backbone interact. energy: -0.363 local terms energy: -148.168644 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -447.171024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.171024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.171024 (E_RNA) where: Base-Base interactions energy: -299.706 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.629 local terms energy: -146.836065 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -40.586 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -407.910573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.910573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.910573 (E_RNA) where: Base-Base interactions energy: -271.949 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.513 local terms energy: -135.449373 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -379.733111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.733111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.733111 (E_RNA) where: Base-Base interactions energy: -252.501 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.296 local terms energy: -126.936453 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -357.631986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.631986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.631986 (E_RNA) where: Base-Base interactions energy: -242.304 where: short stacking energy: -106.567 Base-Backbone interact. energy: -1.337 local terms energy: -113.990935 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -226.793531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.793531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.793531 (E_RNA) where: Base-Base interactions energy: -125.021 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.645 local terms energy: -101.127821 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -11.536 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: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -136.100242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.100242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.100242 (E_RNA) where: Base-Base interactions energy: -48.292 where: short stacking energy: -48.215 Base-Backbone interact. energy: -0.334 local terms energy: -87.473928 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -134.662173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.662173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.662173 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -53.201 Base-Backbone interact. energy: 1.289 local terms energy: -74.581672 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -470.018556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.018556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.018556 (E_RNA) where: Base-Base interactions energy: -318.437 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.007 local terms energy: -151.574536 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -470.482854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.482854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.482854 (E_RNA) where: Base-Base interactions energy: -315.538 where: short stacking energy: -150.254 Base-Backbone interact. energy: 1.261 local terms energy: -156.205844 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -45.644 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -453.298179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.298179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.298179 (E_RNA) where: Base-Base interactions energy: -312.471 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.316 local terms energy: -140.511177 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -44.100 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: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -446.908424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.908424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.908424 (E_RNA) where: Base-Base interactions energy: -290.306 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.099 local terms energy: -156.502635 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -418.319374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.319374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.319374 (E_RNA) where: Base-Base interactions energy: -273.599 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.833 local terms energy: -143.886824 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.414 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -387.211553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.211553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.211553 (E_RNA) where: Base-Base interactions energy: -254.387 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.148 local terms energy: -132.676714 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -359.047555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.047555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.047555 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.770 local terms energy: -112.107087 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -235.131578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.131578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.131578 (E_RNA) where: Base-Base interactions energy: -127.921 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.154 local terms energy: -107.056345 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -129.628680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.628680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.628680 (E_RNA) where: Base-Base interactions energy: -40.458 where: short stacking energy: -38.541 Base-Backbone interact. energy: -0.519 local terms energy: -88.651730 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -139.295361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.295361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.295361 (E_RNA) where: Base-Base interactions energy: -42.302 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.294 local terms energy: -96.699054 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -472.013125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.013125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.013125 (E_RNA) where: Base-Base interactions energy: -315.581 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.277 local terms energy: -156.154411 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -463.256402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.256402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.256402 (E_RNA) where: Base-Base interactions energy: -320.658 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.098 local terms energy: -142.500722 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -42.148 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -451.495257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.495257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.495257 (E_RNA) where: Base-Base interactions energy: -296.806 where: short stacking energy: -127.125 Base-Backbone interact. energy: -0.005 local terms energy: -154.684119 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -442.243965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.243965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.243965 (E_RNA) where: Base-Base interactions energy: -300.951 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.052 local terms energy: -141.241428 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -38.120 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -387.052204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.052204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.052204 (E_RNA) where: Base-Base interactions energy: -265.895 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.394 local terms energy: -120.762955 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -367.693408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.693408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.693408 (E_RNA) where: Base-Base interactions energy: -241.631 where: short stacking energy: -117.772 Base-Backbone interact. energy: -0.485 local terms energy: -125.576926 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -382.730805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.730805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.730805 (E_RNA) where: Base-Base interactions energy: -259.243 where: short stacking energy: -107.092 Base-Backbone interact. energy: 0.377 local terms energy: -123.865178 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -21.630 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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -227.036808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.036808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.036808 (E_RNA) where: Base-Base interactions energy: -119.626 where: short stacking energy: -63.156 Base-Backbone interact. energy: 1.242 local terms energy: -108.652813 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -141.873956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.873956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.873956 (E_RNA) where: Base-Base interactions energy: -46.156 where: short stacking energy: -46.156 Base-Backbone interact. energy: 0.786 local terms energy: -96.503342 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -129.614770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.614770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.614770 (E_RNA) where: Base-Base interactions energy: -50.903 where: short stacking energy: -43.073 Base-Backbone interact. energy: 0.267 local terms energy: -78.979435 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -478.806498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.806498 (E_RNA) where: Base-Base interactions energy: -322.548 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.809 local terms energy: -155.449540 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -455.264982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.264982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.264982 (E_RNA) where: Base-Base interactions energy: -302.679 where: short stacking energy: -142.637 Base-Backbone interact. energy: -0.062 local terms energy: -152.524578 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.212 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -454.515988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.515988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.515988 (E_RNA) where: Base-Base interactions energy: -296.733 where: short stacking energy: -135.542 Base-Backbone interact. energy: -1.056 local terms energy: -156.727205 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -41.894 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -452.979438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.979438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.979438 (E_RNA) where: Base-Base interactions energy: -301.980 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.349 local terms energy: -150.649846 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -26.853 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: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -417.299441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.299441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.299441 (E_RNA) where: Base-Base interactions energy: -282.246 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.659 local terms energy: -134.394145 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -407.204121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.204121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.204121 (E_RNA) where: Base-Base interactions energy: -281.470 where: short stacking energy: -120.523 Base-Backbone interact. energy: 1.300 local terms energy: -127.033743 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -29.453 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -341.334704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.334704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.334704 (E_RNA) where: Base-Base interactions energy: -224.883 where: short stacking energy: -103.331 Base-Backbone interact. energy: -1.038 local terms energy: -115.414490 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -213.659282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.659282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.659282 (E_RNA) where: Base-Base interactions energy: -123.459 where: short stacking energy: -64.929 Base-Backbone interact. energy: 1.232 local terms energy: -91.432058 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -8.944 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -164.576596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.576596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.576596 (E_RNA) where: Base-Base interactions energy: -77.601 where: short stacking energy: -50.776 Base-Backbone interact. energy: 2.069 local terms energy: -89.045337 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -142.158303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.158303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.158303 (E_RNA) where: Base-Base interactions energy: -47.994 where: short stacking energy: -47.090 Base-Backbone interact. energy: 0.475 local terms energy: -94.639777 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -479.538422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.538422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.538422 (E_RNA) where: Base-Base interactions energy: -314.022 where: short stacking energy: -143.816 Base-Backbone interact. energy: -1.167 local terms energy: -164.348935 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.221 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -462.643015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.643015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.643015 (E_RNA) where: Base-Base interactions energy: -311.286 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.200 local terms energy: -151.156316 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -451.329830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.329830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.329830 (E_RNA) where: Base-Base interactions energy: -304.075 where: short stacking energy: -135.731 Base-Backbone interact. energy: 0.605 local terms energy: -147.859272 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -40.460 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: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -442.704496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.704496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.704496 (E_RNA) where: Base-Base interactions energy: -291.338 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.077 local terms energy: -151.289490 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -435.225021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.225021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.225021 (E_RNA) where: Base-Base interactions energy: -288.086 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.295 local terms energy: -146.843701 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -406.772260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.772260 (E_RNA) where: Base-Base interactions energy: -277.247 where: short stacking energy: -114.072 Base-Backbone interact. energy: -0.041 local terms energy: -129.485094 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -290.707105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.707105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.707105 (E_RNA) where: Base-Base interactions energy: -178.141 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.526 local terms energy: -112.040082 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -217.385322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.385322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.385322 (E_RNA) where: Base-Base interactions energy: -121.020 where: short stacking energy: -69.675 Base-Backbone interact. energy: -0.775 local terms energy: -95.590440 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -182.039824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.039824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.039824 (E_RNA) where: Base-Base interactions energy: -87.118 where: short stacking energy: -50.717 Base-Backbone interact. energy: -0.419 local terms energy: -94.502749 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -10.518 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -137.277234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.277234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.277234 (E_RNA) where: Base-Base interactions energy: -48.295 where: short stacking energy: -48.295 Base-Backbone interact. energy: 0.082 local terms energy: -89.064566 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -482.839197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.839197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.839197 (E_RNA) where: Base-Base interactions energy: -323.439 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.362 local terms energy: -159.038280 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -464.699487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.699487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.699487 (E_RNA) where: Base-Base interactions energy: -309.870 where: short stacking energy: -146.569 Base-Backbone interact. energy: 1.914 local terms energy: -156.743347 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -458.557052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.557052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.557052 (E_RNA) where: Base-Base interactions energy: -309.714 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.070 local terms energy: -148.772764 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -44.850 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -438.229877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.229877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.229877 (E_RNA) where: Base-Base interactions energy: -297.339 where: short stacking energy: -131.880 Base-Backbone interact. energy: -0.179 local terms energy: -140.711359 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -443.626249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.626249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.626249 (E_RNA) where: Base-Base interactions energy: -309.219 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.152 local terms energy: -134.255071 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -14.010 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -381.088541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.088541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.088541 (E_RNA) where: Base-Base interactions energy: -244.653 where: short stacking energy: -108.731 Base-Backbone interact. energy: 0.257 local terms energy: -136.692567 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -253.161009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.161009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.161009 (E_RNA) where: Base-Base interactions energy: -140.558 where: short stacking energy: -88.466 Base-Backbone interact. energy: 0.028 local terms energy: -112.630934 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -211.130678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.130678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.130678 (E_RNA) where: Base-Base interactions energy: -116.414 where: short stacking energy: -51.478 Base-Backbone interact. energy: 1.472 local terms energy: -96.188346 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -146.604165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.604165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.604165 (E_RNA) where: Base-Base interactions energy: -58.736 where: short stacking energy: -58.736 Base-Backbone interact. energy: -0.306 local terms energy: -87.561951 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -129.069573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.069573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.069573 (E_RNA) where: Base-Base interactions energy: -43.019 where: short stacking energy: -28.843 Base-Backbone interact. energy: 0.367 local terms energy: -86.417862 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -16.750 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: 108 Temperature: 0.900000 Total energy: -482.864129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.864129 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -155.668 Base-Backbone interact. energy: 0.320 local terms energy: -160.968810 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -45.968 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -456.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.445593 (E_RNA) where: Base-Base interactions energy: -308.960 where: short stacking energy: -135.880 Base-Backbone interact. energy: 0.655 local terms energy: -148.140014 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -440.976445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.976445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.976445 (E_RNA) where: Base-Base interactions energy: -294.969 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.540 local terms energy: -145.467198 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -16.353 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: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -434.604023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.604023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.604023 (E_RNA) where: Base-Base interactions energy: -294.618 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.010 local terms energy: -139.975169 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -422.997512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.997512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.997512 (E_RNA) where: Base-Base interactions energy: -274.143 where: short stacking energy: -122.053 Base-Backbone interact. energy: -0.257 local terms energy: -148.597097 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -36.043 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -378.232813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.232813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.232813 (E_RNA) where: Base-Base interactions energy: -255.725 where: short stacking energy: -102.661 Base-Backbone interact. energy: 1.211 local terms energy: -123.718637 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -226.690691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.690691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.690691 (E_RNA) where: Base-Base interactions energy: -122.724 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.369 local terms energy: -103.597771 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -245.915433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.915433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.915433 (E_RNA) where: Base-Base interactions energy: -145.116 where: short stacking energy: -59.480 Base-Backbone interact. energy: -0.312 local terms energy: -100.487378 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -7.376 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: 108 Temperature: 1.300000 Total energy: -139.612390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.612390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.612390 (E_RNA) where: Base-Base interactions energy: -59.558 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.243 local terms energy: -79.811216 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: 0.528 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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -137.403198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.403198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.403198 (E_RNA) where: Base-Base interactions energy: -58.049 where: short stacking energy: -44.612 Base-Backbone interact. energy: 0.219 local terms energy: -79.572642 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -489.753170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.753170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.753170 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.006 local terms energy: -167.031531 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -469.210352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.210352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.210352 (E_RNA) where: Base-Base interactions energy: -312.913 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.104 local terms energy: -156.193232 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -450.162550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.162550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.162550 (E_RNA) where: Base-Base interactions energy: -307.452 where: short stacking energy: -140.664 Base-Backbone interact. energy: 0.553 local terms energy: -143.263930 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -442.552883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.552883 (E_RNA) where: Base-Base interactions energy: -291.139 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.002 local terms energy: -151.411406 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -414.383943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.383943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.383943 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.202 local terms energy: -133.877772 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -32.530 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: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -383.656935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.656935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.656935 (E_RNA) where: Base-Base interactions energy: -260.085 where: short stacking energy: -102.229 Base-Backbone interact. energy: -0.344 local terms energy: -123.227866 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -235.621464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.621464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.621464 (E_RNA) where: Base-Base interactions energy: -132.152 where: short stacking energy: -80.472 Base-Backbone interact. energy: -1.331 local terms energy: -102.138215 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -11.959 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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -260.514637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.514637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.514637 (E_RNA) where: Base-Base interactions energy: -167.423 where: short stacking energy: -81.682 Base-Backbone interact. energy: 1.155 local terms energy: -94.246803 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -13.580 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: 109 Temperature: 1.300000 Total energy: -135.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.892765 (E_RNA) where: Base-Base interactions energy: -43.047 where: short stacking energy: -38.339 Base-Backbone interact. energy: -0.137 local terms energy: -92.709000 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -132.269403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.269403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.269403 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -49.265 Base-Backbone interact. energy: 0.850 local terms energy: -84.284721 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -480.997352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.997352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997352 (E_RNA) where: Base-Base interactions energy: -325.513 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.326 local terms energy: -155.158080 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -44.166 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -469.252041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.252041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.252041 (E_RNA) where: Base-Base interactions energy: -309.806 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.567 local terms energy: -158.879350 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -448.432863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.432863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.432863 (E_RNA) where: Base-Base interactions energy: -302.791 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.070 local terms energy: -145.571729 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -40.451 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -446.982768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.982768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.982768 (E_RNA) where: Base-Base interactions energy: -298.140 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.146 local terms energy: -148.697147 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -432.433582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.433582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.433582 (E_RNA) where: Base-Base interactions energy: -290.848 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.129 local terms energy: -141.457075 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -17.216 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -390.417338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.417338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.417338 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.083 local terms energy: -126.234268 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -233.858238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.858238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.858238 (E_RNA) where: Base-Base interactions energy: -124.440 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.888 local terms energy: -108.529864 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -13.367 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: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -212.525602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.525602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.525602 (E_RNA) where: Base-Base interactions energy: -116.958 where: short stacking energy: -67.762 Base-Backbone interact. energy: -0.155 local terms energy: -95.413369 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -11.193 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -152.652894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.652894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.652894 (E_RNA) where: Base-Base interactions energy: -67.577 where: short stacking energy: -57.391 Base-Backbone interact. energy: -0.514 local terms energy: -84.562054 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -154.373639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.373639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.373639 (E_RNA) where: Base-Base interactions energy: -64.798 where: short stacking energy: -61.113 Base-Backbone interact. energy: -0.863 local terms energy: -88.712553 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -482.328587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.328587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.328587 (E_RNA) where: Base-Base interactions energy: -321.385 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.792 local terms energy: -160.151542 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -476.423271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.423271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.423271 (E_RNA) where: Base-Base interactions energy: -313.041 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.018 local terms energy: -163.364821 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -460.753974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.753974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.753974 (E_RNA) where: Base-Base interactions energy: -306.565 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.049 local terms energy: -154.140153 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -43.587 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: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -452.732470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.732470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.732470 (E_RNA) where: Base-Base interactions energy: -311.369 where: short stacking energy: -143.714 Base-Backbone interact. energy: -0.281 local terms energy: -141.081773 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -418.804179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.804179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.804179 (E_RNA) where: Base-Base interactions energy: -288.399 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.163 local terms energy: -130.242143 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -383.690890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.690890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.690890 (E_RNA) where: Base-Base interactions energy: -277.830 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.294 local terms energy: -105.566710 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -28.283 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -233.018630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.018630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.018630 (E_RNA) where: Base-Base interactions energy: -130.114 where: short stacking energy: -76.934 Base-Backbone interact. energy: 0.961 local terms energy: -103.865979 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -11.956 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -222.796654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.796654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.796654 (E_RNA) where: Base-Base interactions energy: -130.676 where: short stacking energy: -72.959 Base-Backbone interact. energy: -1.577 local terms energy: -90.543554 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -157.437716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.437716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.437716 (E_RNA) where: Base-Base interactions energy: -65.846 where: short stacking energy: -57.932 Base-Backbone interact. energy: -0.083 local terms energy: -91.507775 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -11.435 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -123.260719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.260719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.260719 (E_RNA) where: Base-Base interactions energy: -49.597 where: short stacking energy: -42.039 Base-Backbone interact. energy: -0.692 local terms energy: -72.971793 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -15.393 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -484.619195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.619195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.619195 (E_RNA) where: Base-Base interactions energy: -317.740 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.025 local terms energy: -166.854077 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.831 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -479.237346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.237346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.237346 (E_RNA) where: Base-Base interactions energy: -326.264 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.481 local terms energy: -152.492037 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -460.854764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.854764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.854764 (E_RNA) where: Base-Base interactions energy: -310.581 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.004 local terms energy: -150.270365 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -443.946250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.946250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.946250 (E_RNA) where: Base-Base interactions energy: -305.873 where: short stacking energy: -137.637 Base-Backbone interact. energy: -0.289 local terms energy: -137.784304 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -418.744422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.744422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.744422 (E_RNA) where: Base-Base interactions energy: -284.721 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.138 local terms energy: -133.885531 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -36.353 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -390.703539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.703539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.703539 (E_RNA) where: Base-Base interactions energy: -267.208 where: short stacking energy: -115.707 Base-Backbone interact. energy: 1.081 local terms energy: -124.576459 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -250.006447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.006447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.006447 (E_RNA) where: Base-Base interactions energy: -134.551 where: short stacking energy: -76.843 Base-Backbone interact. energy: -0.937 local terms energy: -114.518105 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -16.540 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: 112 Temperature: 1.250000 Total energy: -222.403948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.403948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.403948 (E_RNA) where: Base-Base interactions energy: -119.809 where: short stacking energy: -79.247 Base-Backbone interact. energy: -0.312 local terms energy: -102.283026 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -10.652 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: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -131.941824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.941824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.941824 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.322 local terms energy: -76.718605 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -3.047 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -126.337703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.337703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.337703 (E_RNA) where: Base-Base interactions energy: -31.505 where: short stacking energy: -31.505 Base-Backbone interact. energy: -1.422 local terms energy: -93.410334 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: 1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -483.896628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.896628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.896628 (E_RNA) where: Base-Base interactions energy: -329.612 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.004 local terms energy: -154.280566 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.446 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -461.018843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.018843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.018843 (E_RNA) where: Base-Base interactions energy: -316.328 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.088 local terms energy: -144.602428 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -469.900391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.900391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.900391 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.065 local terms energy: -146.114703 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -447.061301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.061301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.061301 (E_RNA) where: Base-Base interactions energy: -293.152 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.045 local terms energy: -153.864667 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -434.446184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.446184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.446184 (E_RNA) where: Base-Base interactions energy: -297.312 where: short stacking energy: -133.629 Base-Backbone interact. energy: -0.884 local terms energy: -136.249579 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -39.262 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -413.675179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.675179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.675179 (E_RNA) where: Base-Base interactions energy: -281.342 where: short stacking energy: -120.350 Base-Backbone interact. energy: -0.273 local terms energy: -132.060109 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -33.590 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -257.721027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.721027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.721027 (E_RNA) where: Base-Base interactions energy: -159.288 where: short stacking energy: -74.823 Base-Backbone interact. energy: 0.681 local terms energy: -99.113285 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -19.886 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -221.048659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.048659 (E_RNA) where: Base-Base interactions energy: -132.928 where: short stacking energy: -78.450 Base-Backbone interact. energy: -0.303 local terms energy: -87.817508 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -153.215692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.215692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.215692 (E_RNA) where: Base-Base interactions energy: -56.488 where: short stacking energy: -51.167 Base-Backbone interact. energy: -0.281 local terms energy: -96.446992 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -12.178 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -149.485271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.485271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.485271 (E_RNA) where: Base-Base interactions energy: -48.853 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.329 local terms energy: -100.303883 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -475.761168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.761168 (E_RNA) where: Base-Base interactions energy: -331.361 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.683 local terms energy: -143.717125 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.197 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: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -459.280412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280412 (E_RNA) where: Base-Base interactions energy: -315.959 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.077 local terms energy: -143.244157 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -458.294264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.294264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.294264 (E_RNA) where: Base-Base interactions energy: -311.808 where: short stacking energy: -145.910 Base-Backbone interact. energy: 0.625 local terms energy: -147.111609 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -455.974664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.974664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.974664 (E_RNA) where: Base-Base interactions energy: -301.639 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.045 local terms energy: -154.290549 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -427.606994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.606994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.606994 (E_RNA) where: Base-Base interactions energy: -283.430 where: short stacking energy: -123.133 Base-Backbone interact. energy: 0.136 local terms energy: -144.313671 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -394.332039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.332039 (E_RNA) where: Base-Base interactions energy: -279.344 where: short stacking energy: -113.562 Base-Backbone interact. energy: 0.157 local terms energy: -115.145297 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -214.324480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.324480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.324480 (E_RNA) where: Base-Base interactions energy: -109.332 where: short stacking energy: -62.814 Base-Backbone interact. energy: -0.111 local terms energy: -104.881174 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -241.507283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.507283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.507283 (E_RNA) where: Base-Base interactions energy: -130.874 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.809 local terms energy: -109.824461 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -15.294 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: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -135.925197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.925197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.925197 (E_RNA) where: Base-Base interactions energy: -67.645 where: short stacking energy: -42.131 Base-Backbone interact. energy: -0.120 local terms energy: -68.160743 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -133.302137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.302137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.302137 (E_RNA) where: Base-Base interactions energy: -45.848 where: short stacking energy: -46.748 Base-Backbone interact. energy: 0.509 local terms energy: -87.963240 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -487.240963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.240963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.240963 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.010 local terms energy: -154.073761 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -463.329659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.329659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.329659 (E_RNA) where: Base-Base interactions energy: -312.908 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.437 local terms energy: -149.984889 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -455.728290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.728290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.728290 (E_RNA) where: Base-Base interactions energy: -307.624 where: short stacking energy: -138.093 Base-Backbone interact. energy: 0.647 local terms energy: -148.751329 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -22.348 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -437.915965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.915965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.915965 (E_RNA) where: Base-Base interactions energy: -298.307 where: short stacking energy: -137.164 Base-Backbone interact. energy: -0.059 local terms energy: -139.550788 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -39.502 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: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -441.169187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.169187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.169187 (E_RNA) where: Base-Base interactions energy: -297.201 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.600 local terms energy: -143.368779 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -36.907 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -396.313446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.313446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.313446 (E_RNA) where: Base-Base interactions energy: -269.140 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.996 local terms energy: -126.178044 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -270.075239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.075239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.075239 (E_RNA) where: Base-Base interactions energy: -154.187 where: short stacking energy: -78.641 Base-Backbone interact. energy: 0.356 local terms energy: -116.243701 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -207.105159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.105159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.105159 (E_RNA) where: Base-Base interactions energy: -110.538 where: short stacking energy: -50.190 Base-Backbone interact. energy: 2.555 local terms energy: -99.121701 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -154.131853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.131853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.131853 (E_RNA) where: Base-Base interactions energy: -75.874 where: short stacking energy: -57.765 Base-Backbone interact. energy: -1.017 local terms energy: -77.240933 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -135.588589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.588589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.588589 (E_RNA) where: Base-Base interactions energy: -51.016 where: short stacking energy: -42.926 Base-Backbone interact. energy: 1.450 local terms energy: -86.023090 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -474.262257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.262257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.262257 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.376 local terms energy: -154.546197 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -41.709 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: 116 Temperature: 0.950000 Total energy: -476.580865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.580865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.580865 (E_RNA) where: Base-Base interactions energy: -320.179 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.295 local terms energy: -156.106108 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -46.288 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -457.729050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.729050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.729050 (E_RNA) where: Base-Base interactions energy: -302.954 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.322 local terms energy: -154.453686 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -40.451 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -446.812516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.812516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.812516 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.087 local terms energy: -145.604037 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -447.150868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.150868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.150868 (E_RNA) where: Base-Base interactions energy: -305.449 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.004 local terms energy: -141.698261 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -348.595095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.595095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.595095 (E_RNA) where: Base-Base interactions energy: -233.930 where: short stacking energy: -88.317 Base-Backbone interact. energy: 0.811 local terms energy: -115.476120 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -22.714 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: 116 Temperature: 1.200000 Total energy: -241.616280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.616280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.616280 (E_RNA) where: Base-Base interactions energy: -134.407 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.118 local terms energy: -107.091252 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -259.377331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.377331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.377331 (E_RNA) where: Base-Base interactions energy: -159.480 where: short stacking energy: -62.135 Base-Backbone interact. energy: -0.168 local terms energy: -99.729341 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -143.681130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.681130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.681130 (E_RNA) where: Base-Base interactions energy: -57.061 where: short stacking energy: -46.228 Base-Backbone interact. energy: 1.754 local terms energy: -88.374441 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -135.260423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.260423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.260423 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -49.980 Base-Backbone interact. energy: -0.260 local terms energy: -84.127659 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -483.278126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.278126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.278126 (E_RNA) where: Base-Base interactions energy: -324.924 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.023 local terms energy: -158.330776 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -456.274951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.274951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.274951 (E_RNA) where: Base-Base interactions energy: -305.006 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.193 local terms energy: -151.075603 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -454.305009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.305009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.305009 (E_RNA) where: Base-Base interactions energy: -307.821 where: short stacking energy: -134.857 Base-Backbone interact. energy: 0.756 local terms energy: -147.239323 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -459.424931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.424931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.424931 (E_RNA) where: Base-Base interactions energy: -303.646 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.011 local terms energy: -155.767646 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -49.501 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -429.902842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.902842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.902842 (E_RNA) where: Base-Base interactions energy: -293.705 where: short stacking energy: -129.392 Base-Backbone interact. energy: 0.643 local terms energy: -136.840218 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -34.436 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -360.519914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.519914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.519914 (E_RNA) where: Base-Base interactions energy: -256.604 where: short stacking energy: -119.554 Base-Backbone interact. energy: 0.795 local terms energy: -104.711084 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -29.511 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: 117 Temperature: 1.200000 Total energy: -246.213537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.213537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.213537 (E_RNA) where: Base-Base interactions energy: -155.279 where: short stacking energy: -89.580 Base-Backbone interact. energy: 2.228 local terms energy: -93.162657 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -265.697839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.697839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.697839 (E_RNA) where: Base-Base interactions energy: -162.769 where: short stacking energy: -70.848 Base-Backbone interact. energy: 0.006 local terms energy: -102.934804 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -151.533641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.533641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.533641 (E_RNA) where: Base-Base interactions energy: -49.692 where: short stacking energy: -33.089 Base-Backbone interact. energy: -0.249 local terms energy: -101.593228 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -126.067227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.067227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.067227 (E_RNA) where: Base-Base interactions energy: -34.087 where: short stacking energy: -26.223 Base-Backbone interact. energy: -0.448 local terms energy: -91.532454 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -491.294678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.294678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.294678 (E_RNA) where: Base-Base interactions energy: -328.898 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.081 local terms energy: -162.315354 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -470.297631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.297631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.297631 (E_RNA) where: Base-Base interactions energy: -319.660 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.216 local terms energy: -150.422055 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -458.626473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.626473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626473 (E_RNA) where: Base-Base interactions energy: -315.314 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.002 local terms energy: -143.310842 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -38.406 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -440.896211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.896211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.896211 (E_RNA) where: Base-Base interactions energy: -298.076 where: short stacking energy: -121.056 Base-Backbone interact. energy: -0.094 local terms energy: -142.725577 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -430.620998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.620998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.620998 (E_RNA) where: Base-Base interactions energy: -298.583 where: short stacking energy: -134.853 Base-Backbone interact. energy: -0.186 local terms energy: -131.852382 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -376.252514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.252514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.252514 (E_RNA) where: Base-Base interactions energy: -234.216 where: short stacking energy: -106.444 Base-Backbone interact. energy: -0.272 local terms energy: -141.764327 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -38.498 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -269.410408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.410408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.410408 (E_RNA) where: Base-Base interactions energy: -164.088 where: short stacking energy: -88.582 Base-Backbone interact. energy: -0.593 local terms energy: -104.729912 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -232.714775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.714775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.714775 (E_RNA) where: Base-Base interactions energy: -127.591 where: short stacking energy: -83.340 Base-Backbone interact. energy: 0.346 local terms energy: -105.469820 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -17.642 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: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -152.171910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.171910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.171910 (E_RNA) where: Base-Base interactions energy: -78.616 where: short stacking energy: -61.230 Base-Backbone interact. energy: -0.252 local terms energy: -73.303582 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -4.545 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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -139.443293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.443293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.443293 (E_RNA) where: Base-Base interactions energy: -54.671 where: short stacking energy: -38.633 Base-Backbone interact. energy: -0.602 local terms energy: -84.170887 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -482.317738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.317738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.317738 (E_RNA) where: Base-Base interactions energy: -322.424 where: short stacking energy: -145.080 Base-Backbone interact. energy: 0.104 local terms energy: -159.997305 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -458.730592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.730592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.730592 (E_RNA) where: Base-Base interactions energy: -307.395 where: short stacking energy: -143.077 Base-Backbone interact. energy: 0.028 local terms energy: -151.363946 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -42.642 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -458.081779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.081779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.081779 (E_RNA) where: Base-Base interactions energy: -310.582 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.124 local terms energy: -147.376109 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -466.012138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.012138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.012138 (E_RNA) where: Base-Base interactions energy: -318.406 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.098 local terms energy: -147.507964 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -439.041288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.041288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.041288 (E_RNA) where: Base-Base interactions energy: -294.480 where: short stacking energy: -135.126 Base-Backbone interact. energy: 0.005 local terms energy: -144.566953 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -372.043499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.043499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.043499 (E_RNA) where: Base-Base interactions energy: -258.956 where: short stacking energy: -115.987 Base-Backbone interact. energy: -0.608 local terms energy: -112.479129 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -286.017207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.017207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.017207 (E_RNA) where: Base-Base interactions energy: -168.211 where: short stacking energy: -87.141 Base-Backbone interact. energy: -0.351 local terms energy: -117.455323 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -21.970 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -212.370498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.370498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.370498 (E_RNA) where: Base-Base interactions energy: -135.315 where: short stacking energy: -75.195 Base-Backbone interact. energy: -0.398 local terms energy: -76.658391 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -135.523137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.523137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.523137 (E_RNA) where: Base-Base interactions energy: -45.838 where: short stacking energy: -38.133 Base-Backbone interact. energy: -0.169 local terms energy: -89.515515 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: 2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -136.946036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.946036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.946036 (E_RNA) where: Base-Base interactions energy: -55.719 where: short stacking energy: -46.325 Base-Backbone interact. energy: -0.380 local terms energy: -80.847604 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -7.782 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -492.450196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.450196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.450196 (E_RNA) where: Base-Base interactions energy: -329.460 where: short stacking energy: -160.847 Base-Backbone interact. energy: 0.532 local terms energy: -163.522606 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -457.629991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.629991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.629991 (E_RNA) where: Base-Base interactions energy: -321.701 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.592 local terms energy: -135.336550 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -35.932 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -451.468398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.468398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.468398 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.045 local terms energy: -147.819060 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -451.475835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.475835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.475835 (E_RNA) where: Base-Base interactions energy: -297.216 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.003 local terms energy: -154.256087 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.922 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -439.550360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.550360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.550360 (E_RNA) where: Base-Base interactions energy: -290.708 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.507 local terms energy: -148.335027 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -42.747 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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -366.059470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.059470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.059470 (E_RNA) where: Base-Base interactions energy: -252.989 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.231 local terms energy: -112.840242 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -328.682354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.682354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.682354 (E_RNA) where: Base-Base interactions energy: -208.825 where: short stacking energy: -109.049 Base-Backbone interact. energy: 0.665 local terms energy: -120.521991 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -25.449 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -203.405790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.405790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.405790 (E_RNA) where: Base-Base interactions energy: -113.087 where: short stacking energy: -62.703 Base-Backbone interact. energy: -0.343 local terms energy: -89.975023 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -137.253320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.253320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.253320 (E_RNA) where: Base-Base interactions energy: -55.333 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.097 local terms energy: -81.823549 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -134.764120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.764120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.764120 (E_RNA) where: Base-Base interactions energy: -45.935 where: short stacking energy: -35.788 Base-Backbone interact. energy: 1.102 local terms energy: -89.930632 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -477.801846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.801846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.801846 (E_RNA) where: Base-Base interactions energy: -318.435 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.017 local terms energy: -159.349802 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -456.917679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.917679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.917679 (E_RNA) where: Base-Base interactions energy: -304.547 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.111 local terms energy: -152.260117 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -454.783881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.783881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.783881 (E_RNA) where: Base-Base interactions energy: -306.933 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.306 local terms energy: -147.544841 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -40.227 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -438.077697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.077697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.077697 (E_RNA) where: Base-Base interactions energy: -297.066 where: short stacking energy: -128.865 Base-Backbone interact. energy: 0.365 local terms energy: -141.376605 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -33.123 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: 121 Temperature: 1.100000 Total energy: -441.758932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.758932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.758932 (E_RNA) where: Base-Base interactions energy: -303.416 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.014 local terms energy: -138.328827 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -391.385950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.385950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.385950 (E_RNA) where: Base-Base interactions energy: -266.301 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.829 local terms energy: -124.255454 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -317.265691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.265691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.265691 (E_RNA) where: Base-Base interactions energy: -209.114 where: short stacking energy: -93.503 Base-Backbone interact. energy: -0.294 local terms energy: -107.858560 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -239.924993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.924993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.924993 (E_RNA) where: Base-Base interactions energy: -129.011 where: short stacking energy: -88.989 Base-Backbone interact. energy: -1.806 local terms energy: -109.107951 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -128.641799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.641799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.641799 (E_RNA) where: Base-Base interactions energy: -37.358 where: short stacking energy: -34.819 Base-Backbone interact. energy: -0.848 local terms energy: -90.435963 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -129.450561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.450561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.450561 (E_RNA) where: Base-Base interactions energy: -41.154 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.326 local terms energy: -87.969747 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -478.404725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.404725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.404725 (E_RNA) where: Base-Base interactions energy: -321.798 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.043 local terms energy: -156.563642 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -47.719 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -458.522163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.522163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.522163 (E_RNA) where: Base-Base interactions energy: -304.569 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.394 local terms energy: -153.559570 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -449.891264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.891264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.891264 (E_RNA) where: Base-Base interactions energy: -303.471 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.453 local terms energy: -145.967529 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -453.244069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.244069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244069 (E_RNA) where: Base-Base interactions energy: -312.136 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.290 local terms energy: -140.817982 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -453.426502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.426502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.426502 (E_RNA) where: Base-Base interactions energy: -304.854 where: short stacking energy: -139.309 Base-Backbone interact. energy: 0.867 local terms energy: -149.439621 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -38.917 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -377.187028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.187028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.187028 (E_RNA) where: Base-Base interactions energy: -253.208 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.857 local terms energy: -123.121631 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -322.127612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.127612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.127612 (E_RNA) where: Base-Base interactions energy: -199.217 where: short stacking energy: -93.871 Base-Backbone interact. energy: 0.238 local terms energy: -123.149009 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -225.176873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.176873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.176873 (E_RNA) where: Base-Base interactions energy: -110.467 where: short stacking energy: -64.842 Base-Backbone interact. energy: -0.474 local terms energy: -114.235892 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -147.869156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.869156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.869156 (E_RNA) where: Base-Base interactions energy: -59.732 where: short stacking energy: -56.901 Base-Backbone interact. energy: -0.297 local terms energy: -87.840281 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -133.715904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.715904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.715904 (E_RNA) where: Base-Base interactions energy: -53.344 where: short stacking energy: -38.227 Base-Backbone interact. energy: 3.330 local terms energy: -83.701883 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -470.425512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.425512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.425512 (E_RNA) where: Base-Base interactions energy: -309.134 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.157 local terms energy: -161.134733 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -42.529 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -467.367675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.367675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.367675 (E_RNA) where: Base-Base interactions energy: -304.606 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.018 local terms energy: -162.743955 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -454.464172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.464172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.464172 (E_RNA) where: Base-Base interactions energy: -304.940 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.226 local terms energy: -149.297774 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -444.902013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.902013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.902013 (E_RNA) where: Base-Base interactions energy: -309.111 where: short stacking energy: -132.728 Base-Backbone interact. energy: -0.555 local terms energy: -135.235500 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -36.832 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -431.299026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.299026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.299026 (E_RNA) where: Base-Base interactions energy: -288.195 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.090 local terms energy: -143.013916 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -387.220022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.220022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.220022 (E_RNA) where: Base-Base interactions energy: -260.455 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.288 local terms energy: -126.477099 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -31.365 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -271.928137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.928137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.928137 (E_RNA) where: Base-Base interactions energy: -156.053 where: short stacking energy: -89.753 Base-Backbone interact. energy: -1.022 local terms energy: -114.853496 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -212.207686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.207686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.207686 (E_RNA) where: Base-Base interactions energy: -110.478 where: short stacking energy: -60.612 Base-Backbone interact. energy: 0.071 local terms energy: -101.800633 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -141.261224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.261224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.261224 (E_RNA) where: Base-Base interactions energy: -57.831 where: short stacking energy: -42.239 Base-Backbone interact. energy: -0.552 local terms energy: -82.878494 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -165.043710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.043710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.043710 (E_RNA) where: Base-Base interactions energy: -91.376 where: short stacking energy: -52.444 Base-Backbone interact. energy: -0.469 local terms energy: -73.198935 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -475.968224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.968224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.968224 (E_RNA) where: Base-Base interactions energy: -318.646 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.157 local terms energy: -157.164981 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -18.122 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -459.625126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.625126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.625126 (E_RNA) where: Base-Base interactions energy: -308.805 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.287 local terms energy: -150.533645 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -463.781794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.781794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781794 (E_RNA) where: Base-Base interactions energy: -308.791 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.066 local terms energy: -154.924920 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -42.526 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -460.144190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.144190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.144190 (E_RNA) where: Base-Base interactions energy: -307.183 where: short stacking energy: -133.223 Base-Backbone interact. energy: -0.561 local terms energy: -152.400152 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -391.916335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.916335 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.044 local terms energy: -124.483791 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -435.538008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.538008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.538008 (E_RNA) where: Base-Base interactions energy: -303.885 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.218 local terms energy: -131.435174 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -273.183962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.183962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.183962 (E_RNA) where: Base-Base interactions energy: -163.836 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.957 local terms energy: -108.390971 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -19.232 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: 124 Temperature: 1.250000 Total energy: -227.413813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.413813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.413813 (E_RNA) where: Base-Base interactions energy: -126.712 where: short stacking energy: -64.950 Base-Backbone interact. energy: -0.693 local terms energy: -100.008833 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -180.823736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.823736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.823736 (E_RNA) where: Base-Base interactions energy: -98.801 where: short stacking energy: -53.081 Base-Backbone interact. energy: -1.195 local terms energy: -80.827468 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -142.645769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.645769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.645769 (E_RNA) where: Base-Base interactions energy: -53.884 where: short stacking energy: -53.030 Base-Backbone interact. energy: -0.086 local terms energy: -88.676165 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -474.956824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.956824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.956824 (E_RNA) where: Base-Base interactions energy: -328.904 where: short stacking energy: -153.229 Base-Backbone interact. energy: 0.226 local terms energy: -146.279169 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -43.166 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -455.877370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.877370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.877370 (E_RNA) where: Base-Base interactions energy: -300.203 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.511 local terms energy: -155.163406 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -460.424343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.424343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.424343 (E_RNA) where: Base-Base interactions energy: -306.280 where: short stacking energy: -141.101 Base-Backbone interact. energy: 0.420 local terms energy: -154.564519 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -446.172188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.172188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.172188 (E_RNA) where: Base-Base interactions energy: -302.741 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.685 local terms energy: -142.746320 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -41.122 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -382.544486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.544486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.544486 (E_RNA) where: Base-Base interactions energy: -254.101 where: short stacking energy: -102.503 Base-Backbone interact. energy: 0.784 local terms energy: -129.226667 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -430.228113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.228113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.228113 (E_RNA) where: Base-Base interactions energy: -293.182 where: short stacking energy: -132.669 Base-Backbone interact. energy: -0.372 local terms energy: -136.673873 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -286.198886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.198886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.198886 (E_RNA) where: Base-Base interactions energy: -171.343 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.291 local terms energy: -114.564690 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -17.283 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: 125 Temperature: 1.250000 Total energy: -232.421370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.421370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.421370 (E_RNA) where: Base-Base interactions energy: -133.988 where: short stacking energy: -83.298 Base-Backbone interact. energy: -0.699 local terms energy: -97.734829 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -203.551606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.551606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.551606 (E_RNA) where: Base-Base interactions energy: -111.229 where: short stacking energy: -67.255 Base-Backbone interact. energy: -0.515 local terms energy: -91.807743 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -132.823863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.823863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.823863 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -26.004 Base-Backbone interact. energy: -0.751 local terms energy: -85.174360 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: 4.071 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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -470.182602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.182602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.182602 (E_RNA) where: Base-Base interactions energy: -315.133 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.033 local terms energy: -155.015985 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -475.595711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.595711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.595711 (E_RNA) where: Base-Base interactions energy: -317.301 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.071 local terms energy: -158.224277 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.974 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: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -459.606435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.606435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.606435 (E_RNA) where: Base-Base interactions energy: -312.799 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.179 local terms energy: -146.628712 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -434.369283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.369283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.369283 (E_RNA) where: Base-Base interactions energy: -290.506 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.771 local terms energy: -143.092502 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -38.196 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -435.006638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.006638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.006638 (E_RNA) where: Base-Base interactions energy: -284.797 where: short stacking energy: -129.690 Base-Backbone interact. energy: -0.041 local terms energy: -150.168140 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -366.878529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.878529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.878529 (E_RNA) where: Base-Base interactions energy: -269.199 where: short stacking energy: -111.429 Base-Backbone interact. energy: 1.122 local terms energy: -98.801021 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -33.889 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -315.425339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.425339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.425339 (E_RNA) where: Base-Base interactions energy: -193.773 where: short stacking energy: -85.067 Base-Backbone interact. energy: -0.270 local terms energy: -121.382667 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -197.379590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.379590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.379590 (E_RNA) where: Base-Base interactions energy: -103.998 where: short stacking energy: -62.691 Base-Backbone interact. energy: 2.168 local terms energy: -95.549771 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -7.579 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -187.858807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.858807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.858807 (E_RNA) where: Base-Base interactions energy: -91.022 where: short stacking energy: -54.199 Base-Backbone interact. energy: -0.093 local terms energy: -96.744337 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -11.290 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -156.090582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.090582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.090582 (E_RNA) where: Base-Base interactions energy: -65.059 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.355 local terms energy: -90.676727 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -475.588108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.588108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.588108 (E_RNA) where: Base-Base interactions energy: -323.177 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.394 local terms energy: -152.017804 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -39.844 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -471.537832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.537832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.537832 (E_RNA) where: Base-Base interactions energy: -318.885 where: short stacking energy: -146.020 Base-Backbone interact. energy: -0.322 local terms energy: -152.330036 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.305 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -458.986963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.986963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.986963 (E_RNA) where: Base-Base interactions energy: -304.973 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.347 local terms energy: -153.667163 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -43.715 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -437.600456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.600456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.600456 (E_RNA) where: Base-Base interactions energy: -285.666 where: short stacking energy: -138.515 Base-Backbone interact. energy: 0.932 local terms energy: -152.866563 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -441.686544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.686544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.686544 (E_RNA) where: Base-Base interactions energy: -309.836 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.009 local terms energy: -131.840996 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -382.893962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.893962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.893962 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -101.800 Base-Backbone interact. energy: -0.785 local terms energy: -129.117041 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -312.236457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.236457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.236457 (E_RNA) where: Base-Base interactions energy: -199.276 where: short stacking energy: -91.056 Base-Backbone interact. energy: 4.407 local terms energy: -117.367934 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -23.630 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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -212.637088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.637088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.637088 (E_RNA) where: Base-Base interactions energy: -122.234 where: short stacking energy: -79.142 Base-Backbone interact. energy: 0.042 local terms energy: -90.445802 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -139.194922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.194922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.194922 (E_RNA) where: Base-Base interactions energy: -54.547 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.240 local terms energy: -84.407546 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -137.419207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.419207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.419207 (E_RNA) where: Base-Base interactions energy: -52.510 where: short stacking energy: -41.275 Base-Backbone interact. energy: -0.144 local terms energy: -84.764893 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -472.366461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.366461 (E_RNA) where: Base-Base interactions energy: -313.789 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.219 local terms energy: -158.358769 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -478.098529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.098529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.098529 (E_RNA) where: Base-Base interactions energy: -318.640 where: short stacking energy: -150.398 Base-Backbone interact. energy: -0.107 local terms energy: -159.351241 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.861 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: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -466.049882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.049882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.049882 (E_RNA) where: Base-Base interactions energy: -311.479 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.042 local terms energy: -154.528887 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -38.661 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -458.140197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.140197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.140197 (E_RNA) where: Base-Base interactions energy: -304.399 where: short stacking energy: -140.185 Base-Backbone interact. energy: -1.019 local terms energy: -152.722715 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -428.209721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.209721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.209721 (E_RNA) where: Base-Base interactions energy: -283.822 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.033 local terms energy: -144.354491 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -388.517356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.517356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.517356 (E_RNA) where: Base-Base interactions energy: -262.618 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.288 local terms energy: -125.610687 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -274.884094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.884094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.884094 (E_RNA) where: Base-Base interactions energy: -167.076 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.446 local terms energy: -107.361913 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -15.945 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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -192.744129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.744129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.744129 (E_RNA) where: Base-Base interactions energy: -101.947 where: short stacking energy: -65.032 Base-Backbone interact. energy: 1.242 local terms energy: -92.039065 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -132.825045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.825045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.825045 (E_RNA) where: Base-Base interactions energy: -46.678 where: short stacking energy: -38.254 Base-Backbone interact. energy: 0.504 local terms energy: -86.651660 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: 3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -138.935409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.935409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.935409 (E_RNA) where: Base-Base interactions energy: -54.848 where: short stacking energy: -40.856 Base-Backbone interact. energy: -0.438 local terms energy: -83.649445 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -485.797928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.797928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.797928 (E_RNA) where: Base-Base interactions energy: -325.047 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.008 local terms energy: -160.743040 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.009 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -481.894905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.894905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.894905 (E_RNA) where: Base-Base interactions energy: -333.522 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.092 local terms energy: -148.281535 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -447.640592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.640592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.640592 (E_RNA) where: Base-Base interactions energy: -305.841 where: short stacking energy: -136.436 Base-Backbone interact. energy: -1.012 local terms energy: -140.786970 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.166 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -446.487589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.487589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.487589 (E_RNA) where: Base-Base interactions energy: -307.365 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.011 local terms energy: -139.111685 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -39.656 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: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -439.047331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.047331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.047331 (E_RNA) where: Base-Base interactions energy: -295.031 where: short stacking energy: -128.531 Base-Backbone interact. energy: -0.627 local terms energy: -143.389571 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -410.265092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.265092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.265092 (E_RNA) where: Base-Base interactions energy: -275.103 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.266 local terms energy: -134.895998 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -275.947949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.947949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.947949 (E_RNA) where: Base-Base interactions energy: -177.838 where: short stacking energy: -94.561 Base-Backbone interact. energy: 0.015 local terms energy: -98.124860 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -18.741 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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -243.249629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.249629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.249629 (E_RNA) where: Base-Base interactions energy: -143.305 where: short stacking energy: -86.789 Base-Backbone interact. energy: -3.369 local terms energy: -96.575099 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -150.746343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.746343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.746343 (E_RNA) where: Base-Base interactions energy: -71.290 where: short stacking energy: -45.755 Base-Backbone interact. energy: -0.355 local terms energy: -79.101781 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -122.804145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.804145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.804145 (E_RNA) where: Base-Base interactions energy: -48.753 where: short stacking energy: -42.175 Base-Backbone interact. energy: -0.576 local terms energy: -73.475194 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: 1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -478.613135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.613135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613135 (E_RNA) where: Base-Base interactions energy: -326.018 where: short stacking energy: -149.254 Base-Backbone interact. energy: 0.396 local terms energy: -152.991142 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -473.180942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.180942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.180942 (E_RNA) where: Base-Base interactions energy: -325.888 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.094 local terms energy: -147.198838 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.803 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -477.601955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.601955 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -157.297 Base-Backbone interact. energy: -1.420 local terms energy: -144.918711 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.385 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -448.793928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.793928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.793928 (E_RNA) where: Base-Base interactions energy: -300.212 where: short stacking energy: -134.449 Base-Backbone interact. energy: -0.022 local terms energy: -148.559702 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -42.719 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: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -440.319114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.319114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.319114 (E_RNA) where: Base-Base interactions energy: -304.666 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.009 local terms energy: -135.644138 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.027 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: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -405.173997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.173997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.173997 (E_RNA) where: Base-Base interactions energy: -278.776 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.126 local terms energy: -126.271892 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -267.769913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.769913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.769913 (E_RNA) where: Base-Base interactions energy: -160.671 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.897 local terms energy: -106.202358 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -212.767092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.767092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.767092 (E_RNA) where: Base-Base interactions energy: -118.630 where: short stacking energy: -63.294 Base-Backbone interact. energy: -0.999 local terms energy: -93.138423 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -151.846094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.846094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.846094 (E_RNA) where: Base-Base interactions energy: -61.828 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.547 local terms energy: -89.470960 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -8.233 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: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -140.039369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.039369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.039369 (E_RNA) where: Base-Base interactions energy: -64.925 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.515 local terms energy: -74.599378 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -477.618663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.618663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.618663 (E_RNA) where: Base-Base interactions energy: -315.097 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.828 local terms energy: -161.693874 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -472.369354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.369354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.369354 (E_RNA) where: Base-Base interactions energy: -316.036 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.051 local terms energy: -156.282572 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -447.335410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.335410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.335410 (E_RNA) where: Base-Base interactions energy: -300.575 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.182 local terms energy: -146.577602 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -23.101 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: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -453.979576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.979576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.979576 (E_RNA) where: Base-Base interactions energy: -294.106 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.015 local terms energy: -159.859073 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -438.664099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.664099 (E_RNA) where: Base-Base interactions energy: -301.019 where: short stacking energy: -127.901 Base-Backbone interact. energy: 0.987 local terms energy: -138.631701 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -384.078294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.078294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.078294 (E_RNA) where: Base-Base interactions energy: -241.980 where: short stacking energy: -113.990 Base-Backbone interact. energy: 1.690 local terms energy: -143.787595 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -41.868 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -264.797665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.797665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.797665 (E_RNA) where: Base-Base interactions energy: -154.918 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.301 local terms energy: -109.578732 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -20.748 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -208.848570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.848570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.848570 (E_RNA) where: Base-Base interactions energy: -109.659 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.215 local terms energy: -98.974310 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -155.049332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.049332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.049332 (E_RNA) where: Base-Base interactions energy: -64.370 where: short stacking energy: -48.424 Base-Backbone interact. energy: -0.084 local terms energy: -90.595104 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -148.454756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.454756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.454756 (E_RNA) where: Base-Base interactions energy: -63.543 where: short stacking energy: -34.312 Base-Backbone interact. energy: -0.656 local terms energy: -84.255655 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: 3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -477.664057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.664057 (E_RNA) where: Base-Base interactions energy: -318.407 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.170 local terms energy: -159.087650 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.938 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -479.981985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.981985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.981985 (E_RNA) where: Base-Base interactions energy: -330.201 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.106 local terms energy: -149.674973 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.352 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -456.176063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.176063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.176063 (E_RNA) where: Base-Base interactions energy: -313.120 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.009 local terms energy: -143.047785 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -462.714678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.714678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.714678 (E_RNA) where: Base-Base interactions energy: -317.551 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.061 local terms energy: -145.102778 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -435.994253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.994253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.994253 (E_RNA) where: Base-Base interactions energy: -305.062 where: short stacking energy: -130.345 Base-Backbone interact. energy: -0.534 local terms energy: -130.398060 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -384.335932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.335932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.335932 (E_RNA) where: Base-Base interactions energy: -253.760 where: short stacking energy: -108.336 Base-Backbone interact. energy: -0.005 local terms energy: -130.570687 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -31.932 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: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -308.455813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.455813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.455813 (E_RNA) where: Base-Base interactions energy: -202.953 where: short stacking energy: -92.943 Base-Backbone interact. energy: 0.133 local terms energy: -105.635397 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -214.411205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.411205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.411205 (E_RNA) where: Base-Base interactions energy: -121.159 where: short stacking energy: -70.549 Base-Backbone interact. energy: -0.363 local terms energy: -92.889967 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -140.754903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.754903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.754903 (E_RNA) where: Base-Base interactions energy: -56.978 where: short stacking energy: -37.267 Base-Backbone interact. energy: -0.302 local terms energy: -83.474768 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: 2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -131.388964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.388964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.388964 (E_RNA) where: Base-Base interactions energy: -51.739 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.700 local terms energy: -78.950310 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -484.389809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.389809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.389809 (E_RNA) where: Base-Base interactions energy: -327.477 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.108 local terms energy: -156.805166 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -452.355190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.355190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.355190 (E_RNA) where: Base-Base interactions energy: -300.078 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.367 local terms energy: -151.909925 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -461.910719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.910719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.910719 (E_RNA) where: Base-Base interactions energy: -322.369 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.086 local terms energy: -139.456012 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -457.410694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.410694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.410694 (E_RNA) where: Base-Base interactions energy: -308.475 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.473 local terms energy: -148.463105 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -450.468693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.468693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.468693 (E_RNA) where: Base-Base interactions energy: -301.308 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.077 local terms energy: -149.083701 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -381.735707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.735707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.735707 (E_RNA) where: Base-Base interactions energy: -264.397 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.587 local terms energy: -116.751992 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -31.345 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: 133 Temperature: 1.200000 Total energy: -305.555119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.555119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.555119 (E_RNA) where: Base-Base interactions energy: -198.876 where: short stacking energy: -95.141 Base-Backbone interact. energy: 0.049 local terms energy: -106.728260 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -19.148 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -219.650057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.650057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.650057 (E_RNA) where: Base-Base interactions energy: -127.240 where: short stacking energy: -68.726 Base-Backbone interact. energy: 1.145 local terms energy: -93.554658 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -143.319312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.319312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.319312 (E_RNA) where: Base-Base interactions energy: -58.896 where: short stacking energy: -54.934 Base-Backbone interact. energy: -0.189 local terms energy: -84.233904 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -5.055 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -130.928957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.928957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.928957 (E_RNA) where: Base-Base interactions energy: -45.333 where: short stacking energy: -25.163 Base-Backbone interact. energy: -1.461 local terms energy: -84.135112 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: 7.932 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: 134 Temperature: 0.900000 Total energy: -478.430227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.430227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.430227 (E_RNA) where: Base-Base interactions energy: -327.955 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.018 local terms energy: -150.457272 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -467.021739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.021739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.021739 (E_RNA) where: Base-Base interactions energy: -319.365 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.043 local terms energy: -147.612962 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -36.486 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: 134 Temperature: 1.000000 Total energy: -473.156837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.156837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.156837 (E_RNA) where: Base-Base interactions energy: -320.120 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.423 local terms energy: -152.613924 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -460.340744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.340744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.340744 (E_RNA) where: Base-Base interactions energy: -297.190 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.853 local terms energy: -162.297600 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -432.703361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.703361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.703361 (E_RNA) where: Base-Base interactions energy: -296.643 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.073 local terms energy: -135.987687 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -35.714 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -389.436838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.436838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.436838 (E_RNA) where: Base-Base interactions energy: -260.339 where: short stacking energy: -117.190 Base-Backbone interact. energy: 0.884 local terms energy: -129.982223 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -295.068884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.068884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.068884 (E_RNA) where: Base-Base interactions energy: -183.907 where: short stacking energy: -89.391 Base-Backbone interact. energy: -1.503 local terms energy: -109.658337 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -214.526435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.526435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.526435 (E_RNA) where: Base-Base interactions energy: -124.540 where: short stacking energy: -71.799 Base-Backbone interact. energy: 1.296 local terms energy: -91.282449 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -8.183 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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -145.762043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.762043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.762043 (E_RNA) where: Base-Base interactions energy: -48.715 where: short stacking energy: -36.196 Base-Backbone interact. energy: -0.169 local terms energy: -96.877629 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -144.253885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.253885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.253885 (E_RNA) where: Base-Base interactions energy: -66.462 where: short stacking energy: -47.646 Base-Backbone interact. energy: -0.269 local terms energy: -77.523161 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -485.870896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.870896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.870896 (E_RNA) where: Base-Base interactions energy: -329.380 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.065 local terms energy: -156.426060 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -467.854698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.854698 (E_RNA) where: Base-Base interactions energy: -319.389 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.003 local terms energy: -148.463155 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -454.024431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.024431 (E_RNA) where: Base-Base interactions energy: -306.908 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.105 local terms energy: -147.010867 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -446.773925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.773925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.773925 (E_RNA) where: Base-Base interactions energy: -305.459 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.528 local terms energy: -140.786672 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -458.475162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.475162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.475162 (E_RNA) where: Base-Base interactions energy: -309.908 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.231 local terms energy: -148.336728 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -47.681 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -387.765375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.765375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.765375 (E_RNA) where: Base-Base interactions energy: -250.519 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.054 local terms energy: -137.192784 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -15.940 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -301.866560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.866560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.866560 (E_RNA) where: Base-Base interactions energy: -184.280 where: short stacking energy: -73.633 Base-Backbone interact. energy: -0.883 local terms energy: -116.703546 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -196.038725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.038725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.038725 (E_RNA) where: Base-Base interactions energy: -106.582 where: short stacking energy: -55.885 Base-Backbone interact. energy: -0.187 local terms energy: -89.269941 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -138.720744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.720744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.720744 (E_RNA) where: Base-Base interactions energy: -59.448 where: short stacking energy: -44.928 Base-Backbone interact. energy: -0.084 local terms energy: -79.188656 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -4.793 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -127.682052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.682052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.682052 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.214 local terms energy: -85.388983 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -1.307 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -478.644782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.644782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.644782 (E_RNA) where: Base-Base interactions energy: -316.514 where: short stacking energy: -152.830 Base-Backbone interact. energy: 0.059 local terms energy: -162.190531 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -471.534960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.534960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.534960 (E_RNA) where: Base-Base interactions energy: -315.306 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.596 local terms energy: -155.633110 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -463.174021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.174021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.174021 (E_RNA) where: Base-Base interactions energy: -312.488 where: short stacking energy: -142.100 Base-Backbone interact. energy: 0.051 local terms energy: -150.736877 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -439.813560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.813560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.813560 (E_RNA) where: Base-Base interactions energy: -297.592 where: short stacking energy: -136.224 Base-Backbone interact. energy: -0.336 local terms energy: -141.885455 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.528 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -443.221930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.221930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.221930 (E_RNA) where: Base-Base interactions energy: -292.263 where: short stacking energy: -132.873 Base-Backbone interact. energy: -1.116 local terms energy: -149.842147 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -375.149919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.149919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.149919 (E_RNA) where: Base-Base interactions energy: -243.923 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.413 local terms energy: -130.814126 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -32.813 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -301.687071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.687071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.687071 (E_RNA) where: Base-Base interactions energy: -189.942 where: short stacking energy: -102.386 Base-Backbone interact. energy: 0.150 local terms energy: -111.895290 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -204.402597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.402597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.402597 (E_RNA) where: Base-Base interactions energy: -127.530 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.666 local terms energy: -76.206544 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -147.729828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.729828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.729828 (E_RNA) where: Base-Base interactions energy: -57.277 where: short stacking energy: -54.989 Base-Backbone interact. energy: -0.094 local terms energy: -90.359386 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -173.345714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.345714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.345714 (E_RNA) where: Base-Base interactions energy: -94.741 where: short stacking energy: -45.396 Base-Backbone interact. energy: 1.441 local terms energy: -80.045607 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -480.849096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.849096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.849096 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.041 local terms energy: -153.600635 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -472.341622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.341622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.341622 (E_RNA) where: Base-Base interactions energy: -310.518 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.023 local terms energy: -161.801146 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -45.241 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: 137 Temperature: 1.000000 Total energy: -471.590157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.590157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.590157 (E_RNA) where: Base-Base interactions energy: -315.499 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.293 local terms energy: -155.799037 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -457.847326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.847326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.847326 (E_RNA) where: Base-Base interactions energy: -299.466 where: short stacking energy: -124.255 Base-Backbone interact. energy: -0.085 local terms energy: -158.296419 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -42.346 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -442.067576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.067576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.067576 (E_RNA) where: Base-Base interactions energy: -303.644 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.150 local terms energy: -138.273350 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -402.252271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.252271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.252271 (E_RNA) where: Base-Base interactions energy: -264.735 where: short stacking energy: -123.980 Base-Backbone interact. energy: -0.047 local terms energy: -137.469867 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -307.975373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.975373 (E_RNA) where: Base-Base interactions energy: -192.995 where: short stacking energy: -89.896 Base-Backbone interact. energy: -0.397 local terms energy: -114.583276 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -156.861860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.861860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.861860 (E_RNA) where: Base-Base interactions energy: -64.040 where: short stacking energy: -58.047 Base-Backbone interact. energy: 0.429 local terms energy: -93.251174 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -166.148917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.148917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.148917 (E_RNA) where: Base-Base interactions energy: -68.912 where: short stacking energy: -48.292 Base-Backbone interact. energy: -0.137 local terms energy: -97.099997 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -133.436976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.436976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.436976 (E_RNA) where: Base-Base interactions energy: -69.175 where: short stacking energy: -54.883 Base-Backbone interact. energy: -0.329 local terms energy: -63.933570 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -2.016 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: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -469.889221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.889221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.889221 (E_RNA) where: Base-Base interactions energy: -322.453 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.314 local terms energy: -147.122045 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -468.555150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.555150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.555150 (E_RNA) where: Base-Base interactions energy: -319.438 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.024 local terms energy: -149.092807 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -463.694726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.694726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.694726 (E_RNA) where: Base-Base interactions energy: -317.178 where: short stacking energy: -156.234 Base-Backbone interact. energy: -1.239 local terms energy: -145.278222 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -460.479967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.479967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.479967 (E_RNA) where: Base-Base interactions energy: -311.987 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.272 local terms energy: -148.221878 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -438.695611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.695611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.695611 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.347 local terms energy: -131.347052 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.414 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -387.436169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.436169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.436169 (E_RNA) where: Base-Base interactions energy: -266.627 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.735 local terms energy: -120.073632 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -305.333217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.333217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.333217 (E_RNA) where: Base-Base interactions energy: -181.501 where: short stacking energy: -86.905 Base-Backbone interact. energy: -1.508 local terms energy: -122.324804 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -149.022777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.022777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.022777 (E_RNA) where: Base-Base interactions energy: -60.575 where: short stacking energy: -59.424 Base-Backbone interact. energy: -0.191 local terms energy: -88.256729 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -7.212 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: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -154.842486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.842486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.842486 (E_RNA) where: Base-Base interactions energy: -68.463 where: short stacking energy: -44.533 Base-Backbone interact. energy: 0.143 local terms energy: -86.522445 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: 3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -142.693467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.693467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.693467 (E_RNA) where: Base-Base interactions energy: -63.455 where: short stacking energy: -41.245 Base-Backbone interact. energy: -0.051 local terms energy: -79.187694 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -475.976945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.976945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.976945 (E_RNA) where: Base-Base interactions energy: -319.394 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.012 local terms energy: -156.570985 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -468.812096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.812096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.812096 (E_RNA) where: Base-Base interactions energy: -314.251 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.031 local terms energy: -154.530166 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -47.021 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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -450.607998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.607998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.607998 (E_RNA) where: Base-Base interactions energy: -298.995 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.656 local terms energy: -150.957427 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -41.188 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: 139 Temperature: 1.050000 Total energy: -447.416085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.416085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.416085 (E_RNA) where: Base-Base interactions energy: -298.997 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.317 local terms energy: -148.101491 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.215 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -450.897156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.897156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.897156 (E_RNA) where: Base-Base interactions energy: -307.629 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.003 local terms energy: -143.265834 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.227 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -402.873413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.873413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.873413 (E_RNA) where: Base-Base interactions energy: -275.875 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.040 local terms energy: -126.957924 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -272.372144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.372144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.372144 (E_RNA) where: Base-Base interactions energy: -156.855 where: short stacking energy: -88.502 Base-Backbone interact. energy: -0.274 local terms energy: -115.243609 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -166.846310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.846310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.846310 (E_RNA) where: Base-Base interactions energy: -74.470 where: short stacking energy: -45.463 Base-Backbone interact. energy: -0.180 local terms energy: -92.195847 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -142.797316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.797316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.797316 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -54.064 Base-Backbone interact. energy: -0.272 local terms energy: -88.377298 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -11.426 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -134.067611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.067611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.067611 (E_RNA) where: Base-Base interactions energy: -40.180 where: short stacking energy: -40.180 Base-Backbone interact. energy: -0.204 local terms energy: -93.683260 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -471.470131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.470131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.470131 (E_RNA) where: Base-Base interactions energy: -314.032 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.178 local terms energy: -157.259742 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -461.627838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.627838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.627838 (E_RNA) where: Base-Base interactions energy: -314.256 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.012 local terms energy: -147.359895 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -18.693 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -464.292032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.292032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.292032 (E_RNA) where: Base-Base interactions energy: -314.115 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.098 local terms energy: -150.079073 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -462.389079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.389079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.389079 (E_RNA) where: Base-Base interactions energy: -313.668 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.172 local terms energy: -148.549426 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -43.427 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -460.077693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.077693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.077693 (E_RNA) where: Base-Base interactions energy: -302.977 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.127 local terms energy: -156.973900 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -383.218198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.218198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.218198 (E_RNA) where: Base-Base interactions energy: -256.068 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.281 local terms energy: -126.870099 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -16.437 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -294.270957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.270957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.270957 (E_RNA) where: Base-Base interactions energy: -178.581 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.262 local terms energy: -115.428238 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -154.235982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.235982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.235982 (E_RNA) where: Base-Base interactions energy: -61.296 where: short stacking energy: -57.889 Base-Backbone interact. energy: -0.301 local terms energy: -92.638684 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -168.580332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.580332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.580332 (E_RNA) where: Base-Base interactions energy: -55.970 where: short stacking energy: -54.949 Base-Backbone interact. energy: -0.458 local terms energy: -112.152783 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -135.715667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.715667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.715667 (E_RNA) where: Base-Base interactions energy: -40.303 where: short stacking energy: -37.407 Base-Backbone interact. energy: 0.757 local terms energy: -96.169696 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -469.101573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.101573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.101573 (E_RNA) where: Base-Base interactions energy: -316.542 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.195 local terms energy: -152.364300 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -453.006809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.006809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.006809 (E_RNA) where: Base-Base interactions energy: -304.398 where: short stacking energy: -136.632 Base-Backbone interact. energy: -0.051 local terms energy: -148.557631 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -451.893679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.893679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.893679 (E_RNA) where: Base-Base interactions energy: -309.808 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.527 local terms energy: -141.559197 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -38.293 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: 141 Temperature: 1.050000 Total energy: -453.162892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.162892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.162892 (E_RNA) where: Base-Base interactions energy: -306.928 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.343 local terms energy: -145.892474 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -430.434390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.434390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.434390 (E_RNA) where: Base-Base interactions energy: -293.494 where: short stacking energy: -130.775 Base-Backbone interact. energy: 3.093 local terms energy: -140.033266 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -397.861661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.861661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.861661 (E_RNA) where: Base-Base interactions energy: -274.636 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.259 local terms energy: -122.967039 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -311.227886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.227886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.227886 (E_RNA) where: Base-Base interactions energy: -197.550 where: short stacking energy: -83.987 Base-Backbone interact. energy: -0.261 local terms energy: -113.416784 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -200.789235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.789235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.789235 (E_RNA) where: Base-Base interactions energy: -106.882 where: short stacking energy: -57.457 Base-Backbone interact. energy: -0.788 local terms energy: -93.119877 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -140.509901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.509901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.509901 (E_RNA) where: Base-Base interactions energy: -52.822 where: short stacking energy: -34.560 Base-Backbone interact. energy: -0.195 local terms energy: -87.493567 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -0.768 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: 141 Temperature: 1.350000 Total energy: -132.883796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.883796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.883796 (E_RNA) where: Base-Base interactions energy: -51.445 where: short stacking energy: -50.956 Base-Backbone interact. energy: -0.397 local terms energy: -81.041986 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: 2.763 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: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -469.660720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.660720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.660720 (E_RNA) where: Base-Base interactions energy: -318.067 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.015 local terms energy: -151.578446 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -481.202468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.202468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.202468 (E_RNA) where: Base-Base interactions energy: -324.436 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.014 local terms energy: -156.751575 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -462.014928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.014928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.014928 (E_RNA) where: Base-Base interactions energy: -312.200 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.007 local terms energy: -149.807640 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -456.728466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.728466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.728466 (E_RNA) where: Base-Base interactions energy: -319.942 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.056 local terms energy: -136.730791 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -38.390 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: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -429.849576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.849576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.849576 (E_RNA) where: Base-Base interactions energy: -284.669 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.464 local terms energy: -144.716131 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -41.365 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -397.627578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.627578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.627578 (E_RNA) where: Base-Base interactions energy: -270.512 where: short stacking energy: -111.538 Base-Backbone interact. energy: 0.376 local terms energy: -127.491679 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -228.043036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.043036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.043036 (E_RNA) where: Base-Base interactions energy: -114.690 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.519 local terms energy: -112.834791 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -9.459 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -276.399153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.399153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.399153 (E_RNA) where: Base-Base interactions energy: -168.536 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.699 local terms energy: -107.164698 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -149.530587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.530587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.530587 (E_RNA) where: Base-Base interactions energy: -65.380 where: short stacking energy: -43.735 Base-Backbone interact. energy: 0.374 local terms energy: -84.524886 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -9.943 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -131.129702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.129702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.129702 (E_RNA) where: Base-Base interactions energy: -45.610 where: short stacking energy: -42.049 Base-Backbone interact. energy: 0.965 local terms energy: -86.484622 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -2.915 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -462.744672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.744672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.744672 (E_RNA) where: Base-Base interactions energy: -316.446 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.064 local terms energy: -146.234570 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -468.672955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.672955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.672955 (E_RNA) where: Base-Base interactions energy: -324.413 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.553 local terms energy: -143.707482 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -467.147697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.147697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.147697 (E_RNA) where: Base-Base interactions energy: -307.172 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.015 local terms energy: -159.960577 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.820 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -449.439867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.439867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.439867 (E_RNA) where: Base-Base interactions energy: -306.260 where: short stacking energy: -140.039 Base-Backbone interact. energy: -0.460 local terms energy: -142.719889 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -37.703 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: 143 Temperature: 1.100000 Total energy: -451.412892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.412892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.412892 (E_RNA) where: Base-Base interactions energy: -301.809 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.347 local terms energy: -149.256769 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.006 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -396.912896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.912896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.912896 (E_RNA) where: Base-Base interactions energy: -266.774 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.064 local terms energy: -130.074717 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -37.127 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -198.855379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.855379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.855379 (E_RNA) where: Base-Base interactions energy: -98.364 where: short stacking energy: -42.356 Base-Backbone interact. energy: -0.222 local terms energy: -100.270063 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -277.946105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.946105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.946105 (E_RNA) where: Base-Base interactions energy: -170.719 where: short stacking energy: -75.960 Base-Backbone interact. energy: -0.224 local terms energy: -107.003202 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -18.094 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -142.719748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.719748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.719748 (E_RNA) where: Base-Base interactions energy: -50.820 where: short stacking energy: -49.322 Base-Backbone interact. energy: -0.031 local terms energy: -91.868608 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -124.900353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.900353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.900353 (E_RNA) where: Base-Base interactions energy: -54.131 where: short stacking energy: -47.435 Base-Backbone interact. energy: -0.307 local terms energy: -70.463144 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -463.550024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.550024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.550024 (E_RNA) where: Base-Base interactions energy: -306.864 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.001 local terms energy: -156.685457 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -451.758330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.758330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.758330 (E_RNA) where: Base-Base interactions energy: -297.297 where: short stacking energy: -131.399 Base-Backbone interact. energy: -0.101 local terms energy: -154.360339 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -458.016407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.016407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.016407 (E_RNA) where: Base-Base interactions energy: -301.325 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.765 local terms energy: -155.925773 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -18.742 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -459.809634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809634 (E_RNA) where: Base-Base interactions energy: -314.816 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.101 local terms energy: -144.892024 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -43.453 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -404.545654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.545654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.545654 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -109.566 Base-Backbone interact. energy: -1.085 local terms energy: -131.713253 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -426.538887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.538887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.538887 (E_RNA) where: Base-Base interactions energy: -289.006 where: short stacking energy: -132.240 Base-Backbone interact. energy: 1.162 local terms energy: -138.695027 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -288.262477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.262477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.262477 (E_RNA) where: Base-Base interactions energy: -179.237 where: short stacking energy: -73.700 Base-Backbone interact. energy: -1.118 local terms energy: -107.908147 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -213.353175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.353175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.353175 (E_RNA) where: Base-Base interactions energy: -132.446 where: short stacking energy: -50.791 Base-Backbone interact. energy: -2.133 local terms energy: -78.773817 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -144.702767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.702767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.702767 (E_RNA) where: Base-Base interactions energy: -51.881 where: short stacking energy: -35.450 Base-Backbone interact. energy: -0.659 local terms energy: -92.162448 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: 4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -150.408128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.408128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.408128 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.330 local terms energy: -86.268213 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -484.362972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.362972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.362972 (E_RNA) where: Base-Base interactions energy: -326.381 where: short stacking energy: -148.154 Base-Backbone interact. energy: -1.036 local terms energy: -156.945848 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -464.727370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.727370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.727370 (E_RNA) where: Base-Base interactions energy: -319.207 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.470 local terms energy: -145.050487 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -450.429634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.429634 (E_RNA) where: Base-Base interactions energy: -302.119 where: short stacking energy: -137.108 Base-Backbone interact. energy: -1.419 local terms energy: -146.891282 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -406.049072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.049072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.049072 (E_RNA) where: Base-Base interactions energy: -275.680 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.311 local terms energy: -130.058211 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -28.610 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -434.457833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.457833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457833 (E_RNA) where: Base-Base interactions energy: -290.467 where: short stacking energy: -125.784 Base-Backbone interact. energy: 0.017 local terms energy: -144.007826 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -432.438647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.438647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.438647 (E_RNA) where: Base-Base interactions energy: -299.745 where: short stacking energy: -137.122 Base-Backbone interact. energy: -0.073 local terms energy: -132.620927 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -298.407574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.407574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.407574 (E_RNA) where: Base-Base interactions energy: -186.022 where: short stacking energy: -97.848 Base-Backbone interact. energy: 3.071 local terms energy: -115.456757 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -221.262406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.262406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.262406 (E_RNA) where: Base-Base interactions energy: -131.053 where: short stacking energy: -65.038 Base-Backbone interact. energy: -0.115 local terms energy: -90.093712 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -11.634 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: 145 Temperature: 1.300000 Total energy: -148.441239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.441239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.441239 (E_RNA) where: Base-Base interactions energy: -81.780 where: short stacking energy: -67.203 Base-Backbone interact. energy: -0.403 local terms energy: -66.258769 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: 5.361 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -148.210107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.210107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.210107 (E_RNA) where: Base-Base interactions energy: -52.544 where: short stacking energy: -45.821 Base-Backbone interact. energy: 2.030 local terms energy: -97.696130 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -480.905214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.905214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.905214 (E_RNA) where: Base-Base interactions energy: -323.802 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.214 local terms energy: -156.889566 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -474.391391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.391391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391391 (E_RNA) where: Base-Base interactions energy: -325.363 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.013 local terms energy: -149.015168 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -433.604668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.604668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.604668 (E_RNA) where: Base-Base interactions energy: -285.596 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.683 local terms energy: -147.326390 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -41.148 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -432.163909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.163909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.163909 (E_RNA) where: Base-Base interactions energy: -288.716 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.148 local terms energy: -143.299704 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -419.591166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.591166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.591166 (E_RNA) where: Base-Base interactions energy: -278.880 where: short stacking energy: -122.141 Base-Backbone interact. energy: 0.581 local terms energy: -141.291994 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -35.137 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -429.356152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.356152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.356152 (E_RNA) where: Base-Base interactions energy: -292.350 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.598 local terms energy: -136.408859 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -20.064 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: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -274.802620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.802620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.802620 (E_RNA) where: Base-Base interactions energy: -177.714 where: short stacking energy: -95.304 Base-Backbone interact. energy: 0.409 local terms energy: -97.497460 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -21.115 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -243.923963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.923963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.923963 (E_RNA) where: Base-Base interactions energy: -137.316 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.237 local terms energy: -106.371497 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -17.922 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -130.379156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.379156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.379156 (E_RNA) where: Base-Base interactions energy: -41.087 where: short stacking energy: -28.635 Base-Backbone interact. energy: -0.378 local terms energy: -88.914771 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: 0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -140.439054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.439054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.439054 (E_RNA) where: Base-Base interactions energy: -54.038 where: short stacking energy: -53.567 Base-Backbone interact. energy: -1.368 local terms energy: -85.033302 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -482.086229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.086229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.086229 (E_RNA) where: Base-Base interactions energy: -316.113 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.705 local terms energy: -165.268595 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.554 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -470.569699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.569699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.569699 (E_RNA) where: Base-Base interactions energy: -314.784 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.432 local terms energy: -155.353796 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.673 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -428.297214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.297214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.297214 (E_RNA) where: Base-Base interactions energy: -294.902 where: short stacking energy: -135.375 Base-Backbone interact. energy: -1.077 local terms energy: -132.318725 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -453.451737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.451737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.451737 (E_RNA) where: Base-Base interactions energy: -308.370 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.254 local terms energy: -144.827816 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -22.693 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -425.991302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.991302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.991302 (E_RNA) where: Base-Base interactions energy: -289.245 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.112 local terms energy: -136.633884 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -435.284005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.284005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.284005 (E_RNA) where: Base-Base interactions energy: -293.446 where: short stacking energy: -139.312 Base-Backbone interact. energy: 1.365 local terms energy: -143.202262 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -304.657755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.657755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.657755 (E_RNA) where: Base-Base interactions energy: -183.672 where: short stacking energy: -96.001 Base-Backbone interact. energy: -1.170 local terms energy: -119.814862 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -226.810169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.810169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.810169 (E_RNA) where: Base-Base interactions energy: -137.679 where: short stacking energy: -83.668 Base-Backbone interact. energy: 0.370 local terms energy: -89.501460 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -135.003633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.003633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.003633 (E_RNA) where: Base-Base interactions energy: -65.845 where: short stacking energy: -57.402 Base-Backbone interact. energy: -0.441 local terms energy: -68.716930 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -136.024696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.024696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.024696 (E_RNA) where: Base-Base interactions energy: -47.759 where: short stacking energy: -47.623 Base-Backbone interact. energy: -0.114 local terms energy: -88.151593 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -485.563802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.563802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.563802 (E_RNA) where: Base-Base interactions energy: -337.020 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.520 local terms energy: -148.023808 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -45.724 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: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -465.829313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.829313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.829313 (E_RNA) where: Base-Base interactions energy: -313.232 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.003 local terms energy: -152.594085 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -44.181 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -455.656763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.656763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.656763 (E_RNA) where: Base-Base interactions energy: -305.336 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.158 local terms energy: -150.162377 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -43.401 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -415.689672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.689672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.689672 (E_RNA) where: Base-Base interactions energy: -268.455 where: short stacking energy: -128.988 Base-Backbone interact. energy: -0.068 local terms energy: -147.166364 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -42.869 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -430.182633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.182633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.182633 (E_RNA) where: Base-Base interactions energy: -289.294 where: short stacking energy: -128.106 Base-Backbone interact. energy: 0.738 local terms energy: -141.626394 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -411.839515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.839515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.839515 (E_RNA) where: Base-Base interactions energy: -285.570 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.108 local terms energy: -126.161485 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -33.130 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -296.854342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.854342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.854342 (E_RNA) where: Base-Base interactions energy: -168.303 where: short stacking energy: -89.801 Base-Backbone interact. energy: -0.425 local terms energy: -128.126167 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -215.030305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.030305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.030305 (E_RNA) where: Base-Base interactions energy: -119.706 where: short stacking energy: -70.155 Base-Backbone interact. energy: 0.318 local terms energy: -95.642101 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -151.380595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.380595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.380595 (E_RNA) where: Base-Base interactions energy: -47.059 where: short stacking energy: -37.993 Base-Backbone interact. energy: 0.560 local terms energy: -104.881238 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -187.586077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.586077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.586077 (E_RNA) where: Base-Base interactions energy: -95.300 where: short stacking energy: -60.413 Base-Backbone interact. energy: -0.312 local terms energy: -91.973459 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -482.887360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.887360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.887360 (E_RNA) where: Base-Base interactions energy: -328.442 where: short stacking energy: -151.506 Base-Backbone interact. energy: 2.265 local terms energy: -156.710269 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -44.580 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -486.969431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.969431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.969431 (E_RNA) where: Base-Base interactions energy: -323.349 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.019 local terms energy: -163.600865 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -48.068 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -456.065465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.065465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.065465 (E_RNA) where: Base-Base interactions energy: -312.957 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.045 local terms energy: -143.063258 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -17.938 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: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -433.943170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.943170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.943170 (E_RNA) where: Base-Base interactions energy: -290.890 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.084 local terms energy: -142.969049 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -401.055532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.055532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.055532 (E_RNA) where: Base-Base interactions energy: -267.927 where: short stacking energy: -125.976 Base-Backbone interact. energy: -0.364 local terms energy: -132.764876 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -43.208 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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -438.684662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.684662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.684662 (E_RNA) where: Base-Base interactions energy: -292.562 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.184 local terms energy: -145.938839 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -41.657 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -284.470459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.470459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.470459 (E_RNA) where: Base-Base interactions energy: -167.926 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.831 local terms energy: -115.713369 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -18.335 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: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -216.497088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.497088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.497088 (E_RNA) where: Base-Base interactions energy: -109.039 where: short stacking energy: -58.870 Base-Backbone interact. energy: -0.969 local terms energy: -106.489423 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -140.772323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.772323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.772323 (E_RNA) where: Base-Base interactions energy: -56.964 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.467 local terms energy: -83.341677 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -14.283 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -192.050749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.050749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.050749 (E_RNA) where: Base-Base interactions energy: -108.191 where: short stacking energy: -56.527 Base-Backbone interact. energy: -0.091 local terms energy: -83.769259 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -9.231 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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -471.935267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.935267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.935267 (E_RNA) where: Base-Base interactions energy: -314.023 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.054 local terms energy: -157.857709 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -47.343 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -471.986899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.986899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.986899 (E_RNA) where: Base-Base interactions energy: -318.581 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.047 local terms energy: -153.359050 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -44.989 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -442.684955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.684955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.684955 (E_RNA) where: Base-Base interactions energy: -300.283 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.166 local terms energy: -142.236138 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -458.724705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.724705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.724705 (E_RNA) where: Base-Base interactions energy: -307.867 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.059 local terms energy: -150.798226 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -41.274 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: 150 Temperature: 1.100000 Total energy: -408.200575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.200575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.200575 (E_RNA) where: Base-Base interactions energy: -270.740 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.171 local terms energy: -137.289311 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -418.298079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.298079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.298079 (E_RNA) where: Base-Base interactions energy: -284.089 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.132 local terms energy: -134.077025 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -312.467967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.467967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.467967 (E_RNA) where: Base-Base interactions energy: -193.914 where: short stacking energy: -116.119 Base-Backbone interact. energy: -0.216 local terms energy: -118.337627 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -298.803019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.803019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.803019 (E_RNA) where: Base-Base interactions energy: -198.331 where: short stacking energy: -96.479 Base-Backbone interact. energy: -1.375 local terms energy: -99.096958 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -210.532483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.532483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.532483 (E_RNA) where: Base-Base interactions energy: -107.743 where: short stacking energy: -61.147 Base-Backbone interact. energy: -0.102 local terms energy: -102.687128 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -133.764743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.764743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.764743 (E_RNA) where: Base-Base interactions energy: -45.399 where: short stacking energy: -36.431 Base-Backbone interact. energy: -0.838 local terms energy: -87.527271 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -1.573 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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -470.739575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.739575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.739575 (E_RNA) where: Base-Base interactions energy: -306.067 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.574 local terms energy: -164.098846 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -28.094 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: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -474.036412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036412 (E_RNA) where: Base-Base interactions energy: -318.763 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.074 local terms energy: -155.199647 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.421 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: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -442.407168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.407168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.407168 (E_RNA) where: Base-Base interactions energy: -300.729 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.207 local terms energy: -141.471032 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -409.890976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.890976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.890976 (E_RNA) where: Base-Base interactions energy: -274.058 where: short stacking energy: -123.913 Base-Backbone interact. energy: 0.104 local terms energy: -135.936621 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -430.534704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.534704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.534704 (E_RNA) where: Base-Base interactions energy: -291.120 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.159 local terms energy: -139.255673 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -421.691973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.691973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.691973 (E_RNA) where: Base-Base interactions energy: -291.744 where: short stacking energy: -130.579 Base-Backbone interact. energy: 1.606 local terms energy: -131.554754 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -305.612041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.612041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.612041 (E_RNA) where: Base-Base interactions energy: -194.667 where: short stacking energy: -100.465 Base-Backbone interact. energy: -0.260 local terms energy: -110.685146 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -26.088 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: 151 Temperature: 1.250000 Total energy: -269.908169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.908169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.908169 (E_RNA) where: Base-Base interactions energy: -166.111 where: short stacking energy: -79.954 Base-Backbone interact. energy: -0.297 local terms energy: -103.500693 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -209.365407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.365407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.365407 (E_RNA) where: Base-Base interactions energy: -105.691 where: short stacking energy: -59.195 Base-Backbone interact. energy: -0.731 local terms energy: -102.943563 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -132.890032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.890032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.890032 (E_RNA) where: Base-Base interactions energy: -58.109 where: short stacking energy: -42.812 Base-Backbone interact. energy: -0.973 local terms energy: -73.808019 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -1.574 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: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -478.580698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.580698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.580698 (E_RNA) where: Base-Base interactions energy: -317.542 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.164 local terms energy: -160.875210 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -44.697 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -477.962500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.962500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.962500 (E_RNA) where: Base-Base interactions energy: -327.997 where: short stacking energy: -139.994 Base-Backbone interact. energy: 0.144 local terms energy: -150.109710 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.236 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -458.688290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.688290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.688290 (E_RNA) where: Base-Base interactions energy: -310.502 where: short stacking energy: -138.494 Base-Backbone interact. energy: 0.125 local terms energy: -148.310714 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -414.378313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.378313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.378313 (E_RNA) where: Base-Base interactions energy: -272.618 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.021 local terms energy: -141.739119 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -426.655281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.655281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.655281 (E_RNA) where: Base-Base interactions energy: -283.440 where: short stacking energy: -122.234 Base-Backbone interact. energy: 0.216 local terms energy: -143.431128 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -17.912 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -429.857522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.857522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.857522 (E_RNA) where: Base-Base interactions energy: -294.262 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.863 local terms energy: -134.733399 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -33.884 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -297.927814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.927814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.927814 (E_RNA) where: Base-Base interactions energy: -185.684 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.258 local terms energy: -111.985451 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -283.854079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.854079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.854079 (E_RNA) where: Base-Base interactions energy: -182.787 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.281 local terms energy: -100.786549 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -157.436582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.436582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.436582 (E_RNA) where: Base-Base interactions energy: -73.842 where: short stacking energy: -44.924 Base-Backbone interact. energy: -0.404 local terms energy: -83.190192 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -124.248834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.248834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.248834 (E_RNA) where: Base-Base interactions energy: -46.684 where: short stacking energy: -32.004 Base-Backbone interact. energy: -0.506 local terms energy: -77.058668 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: 5.375 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -488.760467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.760467 (E_RNA) where: Base-Base interactions energy: -327.611 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.166 local terms energy: -160.983019 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -46.926 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -468.882113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.882113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.882113 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -148.401 Base-Backbone interact. energy: 0.732 local terms energy: -167.967110 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -461.697488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.697488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.697488 (E_RNA) where: Base-Base interactions energy: -325.754 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.545 local terms energy: -135.398503 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -446.091643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.091643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.091643 (E_RNA) where: Base-Base interactions energy: -303.231 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.416 local terms energy: -142.444883 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -402.209169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.209169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.209169 (E_RNA) where: Base-Base interactions energy: -262.760 where: short stacking energy: -116.620 Base-Backbone interact. energy: -0.902 local terms energy: -138.546893 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -38.707 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -418.581563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.581563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.581563 (E_RNA) where: Base-Base interactions energy: -285.890 where: short stacking energy: -122.545 Base-Backbone interact. energy: 0.086 local terms energy: -132.777295 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -302.919748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.919748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.919748 (E_RNA) where: Base-Base interactions energy: -194.065 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.358 local terms energy: -108.496577 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -267.889112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.889112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.889112 (E_RNA) where: Base-Base interactions energy: -164.394 where: short stacking energy: -76.453 Base-Backbone interact. energy: -1.059 local terms energy: -102.436637 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -139.651343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.651343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.651343 (E_RNA) where: Base-Base interactions energy: -54.725 where: short stacking energy: -32.980 Base-Backbone interact. energy: 0.084 local terms energy: -85.010570 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: 7.659 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -151.656470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.656470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.656470 (E_RNA) where: Base-Base interactions energy: -59.486 where: short stacking energy: -40.151 Base-Backbone interact. energy: 1.162 local terms energy: -93.333057 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -483.943398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.943398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.943398 (E_RNA) where: Base-Base interactions energy: -328.163 where: short stacking energy: -157.504 Base-Backbone interact. energy: 0.055 local terms energy: -155.835572 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -47.656 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: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -467.982778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.982778 (E_RNA) where: Base-Base interactions energy: -317.027 where: short stacking energy: -146.545 Base-Backbone interact. energy: 0.939 local terms energy: -151.894577 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -19.743 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: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -444.471522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.471522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.471522 (E_RNA) where: Base-Base interactions energy: -299.350 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.893 local terms energy: -144.228137 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.638 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: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -454.653700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.653700 (E_RNA) where: Base-Base interactions energy: -312.621 where: short stacking energy: -122.252 Base-Backbone interact. energy: 1.184 local terms energy: -143.216137 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -430.947547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.947547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.947547 (E_RNA) where: Base-Base interactions energy: -289.073 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.156 local terms energy: -141.718536 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.413 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: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -405.553502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.553502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.553502 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -128.137 Base-Backbone interact. energy: -0.117 local terms energy: -137.767404 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -270.204750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.204750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.204750 (E_RNA) where: Base-Base interactions energy: -158.758 where: short stacking energy: -92.256 Base-Backbone interact. energy: -0.116 local terms energy: -111.330676 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -19.401 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: 154 Temperature: 1.250000 Total energy: -264.262887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.262887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.262887 (E_RNA) where: Base-Base interactions energy: -168.860 where: short stacking energy: -75.078 Base-Backbone interact. energy: -0.483 local terms energy: -94.919514 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -159.334841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.334841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.334841 (E_RNA) where: Base-Base interactions energy: -68.632 where: short stacking energy: -48.155 Base-Backbone interact. energy: 0.403 local terms energy: -91.105241 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -132.979183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.979183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.979183 (E_RNA) where: Base-Base interactions energy: -51.244 where: short stacking energy: -47.640 Base-Backbone interact. energy: -1.015 local terms energy: -80.719626 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -10.723 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: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -482.439238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.439238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.439238 (E_RNA) where: Base-Base interactions energy: -330.545 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.007 local terms energy: -151.887723 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -448.325504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.325504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.325504 (E_RNA) where: Base-Base interactions energy: -301.530 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.138 local terms energy: -146.657496 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.874 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: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -454.053415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.053415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.053415 (E_RNA) where: Base-Base interactions energy: -298.620 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.055 local terms energy: -155.379250 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -456.883122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.883122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.883122 (E_RNA) where: Base-Base interactions energy: -310.610 where: short stacking energy: -121.471 Base-Backbone interact. energy: -0.965 local terms energy: -145.307741 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -444.197130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.197130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.197130 (E_RNA) where: Base-Base interactions energy: -308.795 where: short stacking energy: -141.825 Base-Backbone interact. energy: 0.116 local terms energy: -135.518536 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -41.055 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -402.858694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.858694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.858694 (E_RNA) where: Base-Base interactions energy: -275.063 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.556 local terms energy: -127.239996 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -237.740318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.740318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.740318 (E_RNA) where: Base-Base interactions energy: -126.814 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.863 local terms energy: -110.062836 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -266.589407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.589407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.589407 (E_RNA) where: Base-Base interactions energy: -165.037 where: short stacking energy: -71.991 Base-Backbone interact. energy: 2.247 local terms energy: -103.800111 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -14.879 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -165.131148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.131148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.131148 (E_RNA) where: Base-Base interactions energy: -77.354 where: short stacking energy: -54.696 Base-Backbone interact. energy: 0.534 local terms energy: -88.310707 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -11.713 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -130.540417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.540417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.540417 (E_RNA) where: Base-Base interactions energy: -50.251 where: short stacking energy: -42.112 Base-Backbone interact. energy: -0.862 local terms energy: -79.427552 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: 2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -483.099843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.099843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.099843 (E_RNA) where: Base-Base interactions energy: -337.851 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.006 local terms energy: -145.242003 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -42.874 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -455.762035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.762035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.762035 (E_RNA) where: Base-Base interactions energy: -307.952 where: short stacking energy: -129.934 Base-Backbone interact. energy: -0.092 local terms energy: -147.718438 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -465.176298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.176298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.176298 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -136.995 Base-Backbone interact. energy: 1.710 local terms energy: -143.583235 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -452.778776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.778776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.778776 (E_RNA) where: Base-Base interactions energy: -306.210 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.667 local terms energy: -145.901549 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -41.188 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -436.561298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.561298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.561298 (E_RNA) where: Base-Base interactions energy: -296.416 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.027 local terms energy: -140.118060 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -42.487 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -399.288506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.288506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.288506 (E_RNA) where: Base-Base interactions energy: -266.449 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.330 local terms energy: -132.508963 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -245.867099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.867099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.867099 (E_RNA) where: Base-Base interactions energy: -139.194 where: short stacking energy: -58.534 Base-Backbone interact. energy: -0.305 local terms energy: -106.368862 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -17.502 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -192.198034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.198034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.198034 (E_RNA) where: Base-Base interactions energy: -114.453 where: short stacking energy: -50.963 Base-Backbone interact. energy: -0.561 local terms energy: -77.184127 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -146.019016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.019016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.019016 (E_RNA) where: Base-Base interactions energy: -55.934 where: short stacking energy: -25.580 Base-Backbone interact. energy: -1.272 local terms energy: -88.812281 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -142.489880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.489880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.489880 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -55.173 Base-Backbone interact. energy: -1.820 local terms energy: -81.029369 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -483.106066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.106066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.106066 (E_RNA) where: Base-Base interactions energy: -332.575 where: short stacking energy: -149.107 Base-Backbone interact. energy: -1.211 local terms energy: -149.319859 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -475.041945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.041945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.041945 (E_RNA) where: Base-Base interactions energy: -313.580 where: short stacking energy: -139.238 Base-Backbone interact. energy: -1.192 local terms energy: -160.270176 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -456.444553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.444553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.444553 (E_RNA) where: Base-Base interactions energy: -308.633 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.023 local terms energy: -147.788965 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -436.343008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.343008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.343008 (E_RNA) where: Base-Base interactions energy: -311.371 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.704 local terms energy: -124.268007 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -436.526802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.526802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.526802 (E_RNA) where: Base-Base interactions energy: -288.626 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.072 local terms energy: -147.828822 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -390.839162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.839162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.839162 (E_RNA) where: Base-Base interactions energy: -256.641 where: short stacking energy: -117.203 Base-Backbone interact. energy: 0.749 local terms energy: -134.947142 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -294.931584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.931584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.931584 (E_RNA) where: Base-Base interactions energy: -168.608 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.757 local terms energy: -125.567075 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -23.828 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -153.459174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.459174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.459174 (E_RNA) where: Base-Base interactions energy: -58.026 where: short stacking energy: -52.114 Base-Backbone interact. energy: 0.543 local terms energy: -95.975647 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -4.784 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -207.880423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.880423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.880423 (E_RNA) where: Base-Base interactions energy: -112.766 where: short stacking energy: -45.648 Base-Backbone interact. energy: -0.755 local terms energy: -94.359506 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -148.679258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.679258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.679258 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -61.393 Base-Backbone interact. energy: -1.119 local terms energy: -72.183276 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: 1.006 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -487.610423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.610423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.610423 (E_RNA) where: Base-Base interactions energy: -327.469 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.030 local terms energy: -160.112036 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -489.276645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.276645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.276645 (E_RNA) where: Base-Base interactions energy: -332.979 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.119 local terms energy: -156.178680 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -458.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.366706 (E_RNA) where: Base-Base interactions energy: -310.051 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.332 local terms energy: -147.983879 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.089 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: 158 Temperature: 1.050000 Total energy: -453.795729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.795729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.795729 (E_RNA) where: Base-Base interactions energy: -312.429 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.429 local terms energy: -140.937524 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -44.304 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -441.730753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.730753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.730753 (E_RNA) where: Base-Base interactions energy: -291.176 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.011 local terms energy: -150.543927 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -396.305216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.305216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305216 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -116.724 Base-Backbone interact. energy: -0.541 local terms energy: -133.343325 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -298.616999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.616999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.616999 (E_RNA) where: Base-Base interactions energy: -193.562 where: short stacking energy: -76.949 Base-Backbone interact. energy: -1.328 local terms energy: -103.727172 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -12.305 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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -162.607416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.607416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.607416 (E_RNA) where: Base-Base interactions energy: -73.499 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.008 local terms energy: -89.100905 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -172.605525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.605525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.605525 (E_RNA) where: Base-Base interactions energy: -88.430 where: short stacking energy: -46.119 Base-Backbone interact. energy: -0.846 local terms energy: -83.329302 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: 2.320 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -186.204438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.204438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.204438 (E_RNA) where: Base-Base interactions energy: -99.839 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.212 local terms energy: -86.153928 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -472.932446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.932446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.932446 (E_RNA) where: Base-Base interactions energy: -322.297 where: short stacking energy: -147.370 Base-Backbone interact. energy: 0.854 local terms energy: -151.489185 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -45.555 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -480.575632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.575632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.575632 (E_RNA) where: Base-Base interactions energy: -325.249 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.769 local terms energy: -154.557533 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -467.235212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.235212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.235212 (E_RNA) where: Base-Base interactions energy: -313.706 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.001 local terms energy: -153.528800 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -44.412 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -441.074354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.074354 (E_RNA) where: Base-Base interactions energy: -302.027 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.295 local terms energy: -138.752312 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -442.376580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.376580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.376580 (E_RNA) where: Base-Base interactions energy: -296.441 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.029 local terms energy: -145.907091 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -375.796686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.796686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.796686 (E_RNA) where: Base-Base interactions energy: -265.358 where: short stacking energy: -106.560 Base-Backbone interact. energy: -0.578 local terms energy: -109.861074 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -292.123130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.123130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.123130 (E_RNA) where: Base-Base interactions energy: -177.415 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.370 local terms energy: -114.338911 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -15.898 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -147.309424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.309424 (E_RNA) where: Base-Base interactions energy: -60.145 where: short stacking energy: -51.315 Base-Backbone interact. energy: 1.815 local terms energy: -88.979044 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.036 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -152.577494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.577494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.577494 (E_RNA) where: Base-Base interactions energy: -65.811 where: short stacking energy: -46.997 Base-Backbone interact. energy: 1.898 local terms energy: -88.664501 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -11.526 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -209.820243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.820243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.820243 (E_RNA) where: Base-Base interactions energy: -113.417 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.406 local terms energy: -95.996505 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -480.285325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.285325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.285325 (E_RNA) where: Base-Base interactions energy: -325.086 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.577 local terms energy: -154.622377 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.020 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: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -473.385637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.385637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.385637 (E_RNA) where: Base-Base interactions energy: -327.551 where: short stacking energy: -137.468 Base-Backbone interact. energy: -0.442 local terms energy: -145.392247 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -36.659 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: 160 Temperature: 1.000000 Total energy: -454.852788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.852788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.852788 (E_RNA) where: Base-Base interactions energy: -306.044 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.065 local terms energy: -148.743472 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -459.243626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.243626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.243626 (E_RNA) where: Base-Base interactions energy: -303.564 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.174 local terms energy: -155.505296 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -41.172 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -427.725426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.725426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.725426 (E_RNA) where: Base-Base interactions energy: -298.298 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.005 local terms energy: -129.422369 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -400.415039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.415039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.415039 (E_RNA) where: Base-Base interactions energy: -268.041 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.854 local terms energy: -131.520160 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -34.896 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -309.608589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.608589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.608589 (E_RNA) where: Base-Base interactions energy: -185.516 where: short stacking energy: -104.774 Base-Backbone interact. energy: -0.358 local terms energy: -123.734145 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -159.053338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.053338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.053338 (E_RNA) where: Base-Base interactions energy: -67.287 where: short stacking energy: -40.414 Base-Backbone interact. energy: -0.963 local terms energy: -90.802947 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: 4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -230.430970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.430970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.430970 (E_RNA) where: Base-Base interactions energy: -141.741 where: short stacking energy: -67.868 Base-Backbone interact. energy: 0.749 local terms energy: -89.439490 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -128.422406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.422406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.422406 (E_RNA) where: Base-Base interactions energy: -48.436 where: short stacking energy: -41.266 Base-Backbone interact. energy: -0.496 local terms energy: -79.489715 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -476.624781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.624781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.624781 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.185 local terms energy: -162.464709 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -484.547721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.547721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.547721 (E_RNA) where: Base-Base interactions energy: -331.814 where: short stacking energy: -143.548 Base-Backbone interact. energy: -1.006 local terms energy: -151.727906 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -463.609675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.609675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.609675 (E_RNA) where: Base-Base interactions energy: -318.833 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.064 local terms energy: -144.712649 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -44.776 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -450.043799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.043799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.043799 (E_RNA) where: Base-Base interactions energy: -307.052 where: short stacking energy: -144.431 Base-Backbone interact. energy: 1.741 local terms energy: -144.732616 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -437.832527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.832527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.832527 (E_RNA) where: Base-Base interactions energy: -298.033 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.045 local terms energy: -139.754846 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -401.711344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.711344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.711344 (E_RNA) where: Base-Base interactions energy: -275.171 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.063 local terms energy: -126.478293 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -347.505281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.505281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.505281 (E_RNA) where: Base-Base interactions energy: -216.877 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.191 local terms energy: -130.437752 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -269.259511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.259511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.259511 (E_RNA) where: Base-Base interactions energy: -152.428 where: short stacking energy: -81.544 Base-Backbone interact. energy: -0.213 local terms energy: -116.618309 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -13.311 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -127.172920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.172920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.172920 (E_RNA) where: Base-Base interactions energy: -49.802 where: short stacking energy: -32.040 Base-Backbone interact. energy: -0.412 local terms energy: -76.958886 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: 6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -143.543351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.543351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.543351 (E_RNA) where: Base-Base interactions energy: -51.322 where: short stacking energy: -41.442 Base-Backbone interact. energy: -0.335 local terms energy: -91.885591 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -488.607380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.607380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.607380 (E_RNA) where: Base-Base interactions energy: -339.986 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.611 local terms energy: -148.010371 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -20.469 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: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -474.873945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.873945 (E_RNA) where: Base-Base interactions energy: -313.410 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.023 local terms energy: -161.440745 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.143 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: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -460.436955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.436955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.436955 (E_RNA) where: Base-Base interactions energy: -306.016 where: short stacking energy: -141.940 Base-Backbone interact. energy: -0.104 local terms energy: -154.317344 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -445.391508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.391508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391508 (E_RNA) where: Base-Base interactions energy: -299.196 where: short stacking energy: -132.068 Base-Backbone interact. energy: -0.349 local terms energy: -145.847222 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -405.688152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.688152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.688152 (E_RNA) where: Base-Base interactions energy: -279.993 where: short stacking energy: -119.280 Base-Backbone interact. energy: -0.084 local terms energy: -125.611748 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -435.912552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.912552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.912552 (E_RNA) where: Base-Base interactions energy: -296.563 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.237 local terms energy: -139.112924 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.088 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -371.826859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.826859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.826859 (E_RNA) where: Base-Base interactions energy: -253.313 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.333 local terms energy: -118.181282 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -13.934 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -272.042494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.042494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.042494 (E_RNA) where: Base-Base interactions energy: -155.395 where: short stacking energy: -76.855 Base-Backbone interact. energy: -0.264 local terms energy: -116.382835 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -173.315914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.315914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.315914 (E_RNA) where: Base-Base interactions energy: -85.892 where: short stacking energy: -51.659 Base-Backbone interact. energy: -1.021 local terms energy: -86.403196 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -176.895071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.895071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.895071 (E_RNA) where: Base-Base interactions energy: -82.081 where: short stacking energy: -50.326 Base-Backbone interact. energy: -0.165 local terms energy: -94.649409 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -479.748587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.748587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748587 (E_RNA) where: Base-Base interactions energy: -342.755 where: short stacking energy: -141.296 Base-Backbone interact. energy: -0.270 local terms energy: -136.723325 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -38.097 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -472.109964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.109964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.109964 (E_RNA) where: Base-Base interactions energy: -316.806 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.088 local terms energy: -155.215696 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -443.520014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.520014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.520014 (E_RNA) where: Base-Base interactions energy: -303.021 where: short stacking energy: -128.977 Base-Backbone interact. energy: 0.776 local terms energy: -141.274744 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -441.917240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.917240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.917240 (E_RNA) where: Base-Base interactions energy: -300.015 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.169 local terms energy: -141.733578 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -401.802808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.802808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.802808 (E_RNA) where: Base-Base interactions energy: -274.233 where: short stacking energy: -127.129 Base-Backbone interact. energy: -0.647 local terms energy: -126.922905 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -418.883627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.883627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.883627 (E_RNA) where: Base-Base interactions energy: -285.474 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.041 local terms energy: -133.368015 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -381.193676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.193676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.193676 (E_RNA) where: Base-Base interactions energy: -256.292 where: short stacking energy: -112.737 Base-Backbone interact. energy: -0.465 local terms energy: -124.436389 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -36.844 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: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -242.603870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.603870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.603870 (E_RNA) where: Base-Base interactions energy: -132.803 where: short stacking energy: -66.557 Base-Backbone interact. energy: -0.238 local terms energy: -109.562914 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -9.526 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -203.335252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.335252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.335252 (E_RNA) where: Base-Base interactions energy: -101.290 where: short stacking energy: -63.709 Base-Backbone interact. energy: 0.697 local terms energy: -102.741733 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -11.184 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -132.450715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.450715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.450715 (E_RNA) where: Base-Base interactions energy: -53.647 where: short stacking energy: -39.894 Base-Backbone interact. energy: -0.337 local terms energy: -78.467153 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -483.478782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.478782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.478782 (E_RNA) where: Base-Base interactions energy: -342.407 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.315 local terms energy: -140.757149 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -463.781489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.781489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781489 (E_RNA) where: Base-Base interactions energy: -311.817 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.282 local terms energy: -151.682035 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.703 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -453.644622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.644622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.644622 (E_RNA) where: Base-Base interactions energy: -300.439 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.144 local terms energy: -153.061305 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.332 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: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -450.554643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.554643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.554643 (E_RNA) where: Base-Base interactions energy: -310.003 where: short stacking energy: -140.511 Base-Backbone interact. energy: -0.200 local terms energy: -140.352115 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -423.048582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.048582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.048582 (E_RNA) where: Base-Base interactions energy: -287.250 where: short stacking energy: -127.855 Base-Backbone interact. energy: -0.988 local terms energy: -134.811322 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.381 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -380.452839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.452839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.452839 (E_RNA) where: Base-Base interactions energy: -253.116 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.333 local terms energy: -127.003636 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -34.396 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -356.800289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.800289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.800289 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -120.547 Base-Backbone interact. energy: -0.148 local terms energy: -116.790913 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -33.148 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -253.666477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.666477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.666477 (E_RNA) where: Base-Base interactions energy: -133.403 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.397 local terms energy: -119.866513 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -23.014 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -141.392233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.392233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.392233 (E_RNA) where: Base-Base interactions energy: -66.350 where: short stacking energy: -43.289 Base-Backbone interact. energy: 0.550 local terms energy: -75.591727 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -198.735768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.735768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.735768 (E_RNA) where: Base-Base interactions energy: -110.517 where: short stacking energy: -60.679 Base-Backbone interact. energy: -1.078 local terms energy: -87.140880 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -495.632316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.632316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.632316 (E_RNA) where: Base-Base interactions energy: -331.701 where: short stacking energy: -141.635 Base-Backbone interact. energy: -0.639 local terms energy: -163.293099 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -45.283 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -474.928834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.928834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.928834 (E_RNA) where: Base-Base interactions energy: -310.736 where: short stacking energy: -144.711 Base-Backbone interact. energy: 0.750 local terms energy: -164.943134 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -455.811718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.811718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.811718 (E_RNA) where: Base-Base interactions energy: -314.323 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.013 local terms energy: -141.475800 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -41.967 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -429.578241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.578241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.578241 (E_RNA) where: Base-Base interactions energy: -286.525 where: short stacking energy: -125.776 Base-Backbone interact. energy: -0.191 local terms energy: -142.861852 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -38.285 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -437.205035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.205035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.205035 (E_RNA) where: Base-Base interactions energy: -289.793 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.081 local terms energy: -147.330501 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -41.595 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -397.916314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.916314 (E_RNA) where: Base-Base interactions energy: -256.344 where: short stacking energy: -118.649 Base-Backbone interact. energy: -0.059 local terms energy: -141.513344 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -381.796227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.796227 (E_RNA) where: Base-Base interactions energy: -254.737 where: short stacking energy: -111.725 Base-Backbone interact. energy: -0.167 local terms energy: -126.892369 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -32.620 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -209.959585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.959585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.959585 (E_RNA) where: Base-Base interactions energy: -110.462 where: short stacking energy: -66.221 Base-Backbone interact. energy: -0.682 local terms energy: -98.816247 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.838 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -140.638271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.638271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.638271 (E_RNA) where: Base-Base interactions energy: -61.293 where: short stacking energy: -30.260 Base-Backbone interact. energy: -2.193 local terms energy: -77.151660 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -193.418363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.418363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.418363 (E_RNA) where: Base-Base interactions energy: -107.448 where: short stacking energy: -64.765 Base-Backbone interact. energy: -0.272 local terms energy: -85.697784 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -490.241174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.241174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.241174 (E_RNA) where: Base-Base interactions energy: -328.292 where: short stacking energy: -157.185 Base-Backbone interact. energy: 0.217 local terms energy: -162.165925 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -484.213913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.213913 (E_RNA) where: Base-Base interactions energy: -328.744 where: short stacking energy: -137.782 Base-Backbone interact. energy: 2.077 local terms energy: -157.546489 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -41.783 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -455.445777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.445777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.445777 (E_RNA) where: Base-Base interactions energy: -304.447 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.184 local terms energy: -150.815014 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -430.550252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.550252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.550252 (E_RNA) where: Base-Base interactions energy: -286.572 where: short stacking energy: -124.787 Base-Backbone interact. energy: -0.178 local terms energy: -143.799932 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -21.794 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -443.445818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.445818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.445818 (E_RNA) where: Base-Base interactions energy: -302.565 where: short stacking energy: -136.739 Base-Backbone interact. energy: -1.162 local terms energy: -139.719260 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -38.495 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -363.590265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.590265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.590265 (E_RNA) where: Base-Base interactions energy: -245.429 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.655 local terms energy: -117.505815 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -33.420 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: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -381.609215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.609215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.609215 (E_RNA) where: Base-Base interactions energy: -249.785 where: short stacking energy: -105.092 Base-Backbone interact. energy: 0.502 local terms energy: -132.326970 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -28.102 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -227.184212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.184212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.184212 (E_RNA) where: Base-Base interactions energy: -138.034 where: short stacking energy: -72.085 Base-Backbone interact. energy: 0.069 local terms energy: -89.218949 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -212.919527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.919527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.919527 (E_RNA) where: Base-Base interactions energy: -117.385 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.632 local terms energy: -94.902701 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -124.129799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.129799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.129799 (E_RNA) where: Base-Base interactions energy: -42.835 where: short stacking energy: -41.304 Base-Backbone interact. energy: -0.457 local terms energy: -80.837774 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -1.418 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -484.099401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.099401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.099401 (E_RNA) where: Base-Base interactions energy: -322.943 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.297 local terms energy: -160.858758 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -469.106893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.106893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.106893 (E_RNA) where: Base-Base interactions energy: -313.222 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.068 local terms energy: -155.816940 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -458.730245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.730245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.730245 (E_RNA) where: Base-Base interactions energy: -310.559 where: short stacking energy: -138.167 Base-Backbone interact. energy: -1.183 local terms energy: -146.988045 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.208 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: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -438.474124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.474124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.474124 (E_RNA) where: Base-Base interactions energy: -296.468 where: short stacking energy: -134.519 Base-Backbone interact. energy: -0.903 local terms energy: -141.103826 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -443.192723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.192723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.192723 (E_RNA) where: Base-Base interactions energy: -290.322 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.026 local terms energy: -152.844739 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -347.580977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.580977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.580977 (E_RNA) where: Base-Base interactions energy: -243.252 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.285 local terms energy: -104.044329 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -379.771758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.771758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.771758 (E_RNA) where: Base-Base interactions energy: -257.204 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.318 local terms energy: -122.249979 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -216.525639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.525639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.525639 (E_RNA) where: Base-Base interactions energy: -114.596 where: short stacking energy: -72.710 Base-Backbone interact. energy: -0.413 local terms energy: -101.516356 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -204.082843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.082843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.082843 (E_RNA) where: Base-Base interactions energy: -121.294 where: short stacking energy: -51.563 Base-Backbone interact. energy: -0.262 local terms energy: -82.527065 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -6.582 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: 167 Temperature: 1.350000 Total energy: -139.888860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.888860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.888860 (E_RNA) where: Base-Base interactions energy: -61.028 where: short stacking energy: -52.524 Base-Backbone interact. energy: 3.803 local terms energy: -82.664193 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -482.390595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.390595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.390595 (E_RNA) where: Base-Base interactions energy: -317.023 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.162 local terms energy: -165.205487 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -470.747176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.747176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.747176 (E_RNA) where: Base-Base interactions energy: -318.604 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.731 local terms energy: -151.411686 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -451.781722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.781722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.781722 (E_RNA) where: Base-Base interactions energy: -295.112 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.202 local terms energy: -156.467582 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -36.375 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: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -433.608835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.608835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.608835 (E_RNA) where: Base-Base interactions energy: -298.418 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.116 local terms energy: -135.074391 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -437.911149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.911149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.911149 (E_RNA) where: Base-Base interactions energy: -300.456 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.427 local terms energy: -137.027753 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -39.321 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -357.021610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.021610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.021610 (E_RNA) where: Base-Base interactions energy: -237.844 where: short stacking energy: -103.446 Base-Backbone interact. energy: -0.294 local terms energy: -118.883647 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -14.619 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: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -388.272119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.272119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.272119 (E_RNA) where: Base-Base interactions energy: -256.499 where: short stacking energy: -113.120 Base-Backbone interact. energy: -1.605 local terms energy: -130.168349 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -213.715741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.715741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.715741 (E_RNA) where: Base-Base interactions energy: -130.371 where: short stacking energy: -75.043 Base-Backbone interact. energy: -0.262 local terms energy: -83.083373 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -148.207385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.207385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.207385 (E_RNA) where: Base-Base interactions energy: -50.696 where: short stacking energy: -44.722 Base-Backbone interact. energy: 0.372 local terms energy: -97.882634 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -201.464729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.464729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.464729 (E_RNA) where: Base-Base interactions energy: -107.895 where: short stacking energy: -52.123 Base-Backbone interact. energy: 1.120 local terms energy: -94.689501 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -471.696172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.696172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.696172 (E_RNA) where: Base-Base interactions energy: -316.863 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.304 local terms energy: -154.529243 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -460.400567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.400567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.400567 (E_RNA) where: Base-Base interactions energy: -309.271 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.393 local terms energy: -150.736864 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -41.493 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: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -456.471468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.471468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.471468 (E_RNA) where: Base-Base interactions energy: -305.484 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.027 local terms energy: -150.959982 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.784 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -458.157690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.157690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.157690 (E_RNA) where: Base-Base interactions energy: -309.826 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.462 local terms energy: -147.869457 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -44.247 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -431.106312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.106312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.106312 (E_RNA) where: Base-Base interactions energy: -298.581 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.366 local terms energy: -132.159667 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -380.406738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.406738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.406738 (E_RNA) where: Base-Base interactions energy: -255.206 where: short stacking energy: -117.877 Base-Backbone interact. energy: 0.079 local terms energy: -125.279981 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -35.704 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: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -393.277881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.277881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.277881 (E_RNA) where: Base-Base interactions energy: -269.160 where: short stacking energy: -118.225 Base-Backbone interact. energy: -0.363 local terms energy: -123.754839 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -170.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.640791 (E_RNA) where: Base-Base interactions energy: -83.335 where: short stacking energy: -56.751 Base-Backbone interact. energy: 2.799 local terms energy: -90.105008 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -204.671197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.671197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.671197 (E_RNA) where: Base-Base interactions energy: -103.761 where: short stacking energy: -58.755 Base-Backbone interact. energy: -0.033 local terms energy: -100.877608 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -4.059 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -131.828004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.828004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.828004 (E_RNA) where: Base-Base interactions energy: -55.294 where: short stacking energy: -35.397 Base-Backbone interact. energy: 1.129 local terms energy: -77.663419 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: 7.974 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -484.437109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.437109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.437109 (E_RNA) where: Base-Base interactions energy: -324.468 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.252 local terms energy: -159.716541 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.702 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: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -464.910896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.910896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.910896 (E_RNA) where: Base-Base interactions energy: -304.317 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.023 local terms energy: -160.571517 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -46.886 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -449.097608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.097608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.097608 (E_RNA) where: Base-Base interactions energy: -293.077 where: short stacking energy: -125.460 Base-Backbone interact. energy: -0.257 local terms energy: -155.763600 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -448.552783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.552783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.552783 (E_RNA) where: Base-Base interactions energy: -307.425 where: short stacking energy: -133.418 Base-Backbone interact. energy: 0.588 local terms energy: -141.715620 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -430.687488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.687488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.687488 (E_RNA) where: Base-Base interactions energy: -295.871 where: short stacking energy: -132.406 Base-Backbone interact. energy: 2.337 local terms energy: -137.152899 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -16.742 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -378.288149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.288149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.288149 (E_RNA) where: Base-Base interactions energy: -251.794 where: short stacking energy: -100.838 Base-Backbone interact. energy: 1.840 local terms energy: -128.334240 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -382.250935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.250935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.250935 (E_RNA) where: Base-Base interactions energy: -259.010 where: short stacking energy: -108.093 Base-Backbone interact. energy: -0.519 local terms energy: -122.721800 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -31.837 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -164.066141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.066141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.066141 (E_RNA) where: Base-Base interactions energy: -67.649 where: short stacking energy: -57.421 Base-Backbone interact. energy: -0.556 local terms energy: -95.860550 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -12.748 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: 170 Temperature: 1.300000 Total energy: -218.168635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.168635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.168635 (E_RNA) where: Base-Base interactions energy: -131.522 where: short stacking energy: -60.377 Base-Backbone interact. energy: -0.360 local terms energy: -86.286723 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -139.134278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.134278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.134278 (E_RNA) where: Base-Base interactions energy: -62.025 where: short stacking energy: -38.053 Base-Backbone interact. energy: 0.423 local terms energy: -77.531814 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: 6.475 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: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -480.432589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.432589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.432589 (E_RNA) where: Base-Base interactions energy: -323.156 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.094 local terms energy: -157.183452 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -464.293333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.293333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.293333 (E_RNA) where: Base-Base interactions energy: -315.823 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.037 local terms energy: -148.433594 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -41.868 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: 171 Temperature: 1.000000 Total energy: -466.576260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.576260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.576260 (E_RNA) where: Base-Base interactions energy: -324.293 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.402 local terms energy: -141.880813 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -43.245 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -450.853468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.853468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853468 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.045 local terms energy: -147.035876 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -434.845059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.845059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.845059 (E_RNA) where: Base-Base interactions energy: -295.840 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.572 local terms energy: -138.432611 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -379.199401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.199401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.199401 (E_RNA) where: Base-Base interactions energy: -269.903 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.103 local terms energy: -109.193975 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -372.911736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.911736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.911736 (E_RNA) where: Base-Base interactions energy: -235.798 where: short stacking energy: -114.845 Base-Backbone interact. energy: -0.429 local terms energy: -136.685166 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -211.278579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.278579 (E_RNA) where: Base-Base interactions energy: -117.626 where: short stacking energy: -55.830 Base-Backbone interact. energy: 0.871 local terms energy: -94.523931 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -146.391765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.391765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.391765 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.328 local terms energy: -100.189292 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -135.771205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.771205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.771205 (E_RNA) where: Base-Base interactions energy: -43.328 where: short stacking energy: -40.285 Base-Backbone interact. energy: 0.943 local terms energy: -93.385612 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -474.421416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.421416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.421416 (E_RNA) where: Base-Base interactions energy: -309.973 where: short stacking energy: -148.025 Base-Backbone interact. energy: -1.219 local terms energy: -163.229227 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -24.847 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: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -466.056551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.056551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.056551 (E_RNA) where: Base-Base interactions energy: -307.651 where: short stacking energy: -145.733 Base-Backbone interact. energy: -1.022 local terms energy: -157.383130 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -461.918801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.918801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.918801 (E_RNA) where: Base-Base interactions energy: -310.960 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.328 local terms energy: -150.630564 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -40.992 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -448.969515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.969515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.969515 (E_RNA) where: Base-Base interactions energy: -300.409 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.291 local terms energy: -148.269863 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -434.241600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.241600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.241600 (E_RNA) where: Base-Base interactions energy: -283.046 where: short stacking energy: -125.149 Base-Backbone interact. energy: -0.866 local terms energy: -150.330132 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -37.381 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -361.801183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.801183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.801183 (E_RNA) where: Base-Base interactions energy: -241.211 where: short stacking energy: -103.298 Base-Backbone interact. energy: 1.587 local terms energy: -122.176854 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -11.221 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -375.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.232244 (E_RNA) where: Base-Base interactions energy: -252.340 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.436 local terms energy: -122.456361 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -32.890 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: 172 Temperature: 1.250000 Total energy: -218.327235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.327235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.327235 (E_RNA) where: Base-Base interactions energy: -120.495 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.289 local terms energy: -97.543531 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -157.049596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.049596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.049596 (E_RNA) where: Base-Base interactions energy: -62.878 where: short stacking energy: -57.838 Base-Backbone interact. energy: 0.007 local terms energy: -94.178491 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -170.859436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.859436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.859436 (E_RNA) where: Base-Base interactions energy: -81.362 where: short stacking energy: -54.165 Base-Backbone interact. energy: -0.598 local terms energy: -88.899709 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -472.635022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.635022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.635022 (E_RNA) where: Base-Base interactions energy: -317.294 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.005 local terms energy: -155.336002 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -463.564177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.564177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.564177 (E_RNA) where: Base-Base interactions energy: -316.386 where: short stacking energy: -143.360 Base-Backbone interact. energy: -0.040 local terms energy: -147.137814 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -44.636 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -447.919311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.919311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.919311 (E_RNA) where: Base-Base interactions energy: -301.597 where: short stacking energy: -128.759 Base-Backbone interact. energy: 0.759 local terms energy: -147.080851 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -439.780890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.780890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.780890 (E_RNA) where: Base-Base interactions energy: -290.312 where: short stacking energy: -134.565 Base-Backbone interact. energy: 0.576 local terms energy: -150.044171 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -441.696738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.696738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.696738 (E_RNA) where: Base-Base interactions energy: -299.194 where: short stacking energy: -130.649 Base-Backbone interact. energy: -0.425 local terms energy: -142.078423 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -37.792 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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -359.604773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.604773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.604773 (E_RNA) where: Base-Base interactions energy: -247.424 where: short stacking energy: -106.079 Base-Backbone interact. energy: 0.822 local terms energy: -113.002684 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -354.110863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.110863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.110863 (E_RNA) where: Base-Base interactions energy: -233.576 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.143 local terms energy: -120.392348 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -28.998 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: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -230.187494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.187494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.187494 (E_RNA) where: Base-Base interactions energy: -120.034 where: short stacking energy: -67.064 Base-Backbone interact. energy: -0.324 local terms energy: -109.829247 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -164.145041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.145041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.145041 (E_RNA) where: Base-Base interactions energy: -76.506 where: short stacking energy: -57.280 Base-Backbone interact. energy: -0.550 local terms energy: -87.088499 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -128.936459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.936459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.936459 (E_RNA) where: Base-Base interactions energy: -50.665 where: short stacking energy: -26.436 Base-Backbone interact. energy: -0.409 local terms energy: -77.862307 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: 6.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -485.460402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.460402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.460402 (E_RNA) where: Base-Base interactions energy: -319.273 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.000 local terms energy: -166.187262 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.628 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -464.563969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.563969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.563969 (E_RNA) where: Base-Base interactions energy: -317.121 where: short stacking energy: -146.261 Base-Backbone interact. energy: -1.254 local terms energy: -146.188986 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -446.076002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.076002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.076002 (E_RNA) where: Base-Base interactions energy: -310.800 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.363 local terms energy: -134.912506 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.313 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -443.986024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.986024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.986024 (E_RNA) where: Base-Base interactions energy: -294.586 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.167 local terms energy: -149.233810 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -38.293 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -408.009125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.009125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.009125 (E_RNA) where: Base-Base interactions energy: -279.289 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.325 local terms energy: -128.395571 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -409.610497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.610497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.610497 (E_RNA) where: Base-Base interactions energy: -284.222 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.266 local terms energy: -125.122080 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -312.049634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.049634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.049634 (E_RNA) where: Base-Base interactions energy: -215.995 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.338 local terms energy: -95.715763 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -278.648055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.648055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.648055 (E_RNA) where: Base-Base interactions energy: -176.129 where: short stacking energy: -84.372 Base-Backbone interact. energy: -0.355 local terms energy: -102.163649 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -181.769464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.769464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.769464 (E_RNA) where: Base-Base interactions energy: -94.547 where: short stacking energy: -61.415 Base-Backbone interact. energy: 0.529 local terms energy: -87.751366 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -3.757 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -133.768332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.768332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.768332 (E_RNA) where: Base-Base interactions energy: -68.397 where: short stacking energy: -33.198 Base-Backbone interact. energy: 2.010 local terms energy: -67.380645 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: 10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -478.615864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.615864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615864 (E_RNA) where: Base-Base interactions energy: -321.505 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.002 local terms energy: -157.108764 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -473.061148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.061148 (E_RNA) where: Base-Base interactions energy: -321.045 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.670 local terms energy: -151.345596 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -46.762 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: 175 Temperature: 1.000000 Total energy: -456.027498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.027498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.027498 (E_RNA) where: Base-Base interactions energy: -301.152 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.829 local terms energy: -154.046463 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -41.389 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -457.802812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.802812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.802812 (E_RNA) where: Base-Base interactions energy: -315.029 where: short stacking energy: -143.824 Base-Backbone interact. energy: 1.552 local terms energy: -144.325549 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -40.088 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -426.992270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.992270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.992270 (E_RNA) where: Base-Base interactions energy: -291.297 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.057 local terms energy: -135.638971 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -40.982 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -425.018225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.018225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.018225 (E_RNA) where: Base-Base interactions energy: -285.380 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.116 local terms energy: -139.522718 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -39.418 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -253.764544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.764544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.764544 (E_RNA) where: Base-Base interactions energy: -155.512 where: short stacking energy: -75.878 Base-Backbone interact. energy: 3.305 local terms energy: -101.557488 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -294.787137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.787137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.787137 (E_RNA) where: Base-Base interactions energy: -192.323 where: short stacking energy: -87.765 Base-Backbone interact. energy: -1.293 local terms energy: -101.171090 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -15.464 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: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -142.975963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.975963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.975963 (E_RNA) where: Base-Base interactions energy: -59.741 where: short stacking energy: -51.186 Base-Backbone interact. energy: -0.681 local terms energy: -82.554711 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -1.201 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -147.318490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.318490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.318490 (E_RNA) where: Base-Base interactions energy: -59.323 where: short stacking energy: -46.154 Base-Backbone interact. energy: -0.515 local terms energy: -87.480471 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -476.799578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.799578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.799578 (E_RNA) where: Base-Base interactions energy: -318.612 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.002 local terms energy: -158.184931 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -464.054025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.054025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.054025 (E_RNA) where: Base-Base interactions energy: -315.575 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.968 local terms energy: -147.511401 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -43.956 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -456.507247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.507247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.507247 (E_RNA) where: Base-Base interactions energy: -314.676 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.143 local terms energy: -141.688629 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -442.255755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.255755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.255755 (E_RNA) where: Base-Base interactions energy: -301.046 where: short stacking energy: -130.590 Base-Backbone interact. energy: -0.605 local terms energy: -140.604436 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -435.697129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.697129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.697129 (E_RNA) where: Base-Base interactions energy: -295.183 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.856 local terms energy: -139.657402 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -39.596 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -420.239823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.239823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.239823 (E_RNA) where: Base-Base interactions energy: -284.962 where: short stacking energy: -119.904 Base-Backbone interact. energy: -0.473 local terms energy: -134.804826 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -36.080 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -334.516696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.516696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.516696 (E_RNA) where: Base-Base interactions energy: -206.935 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.736 local terms energy: -126.845435 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -271.091266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.091266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.091266 (E_RNA) where: Base-Base interactions energy: -164.344 where: short stacking energy: -76.256 Base-Backbone interact. energy: -0.331 local terms energy: -106.416109 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -137.728370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.728370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.728370 (E_RNA) where: Base-Base interactions energy: -51.683 where: short stacking energy: -43.730 Base-Backbone interact. energy: -0.238 local terms energy: -85.808326 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -2.673 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -196.634139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.634139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.634139 (E_RNA) where: Base-Base interactions energy: -112.043 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.190 local terms energy: -84.401429 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -3.798 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -483.123904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.123904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.123904 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.149 local terms energy: -166.658259 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -465.052210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.052210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.052210 (E_RNA) where: Base-Base interactions energy: -321.580 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.050 local terms energy: -143.422048 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -459.524309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.524309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.524309 (E_RNA) where: Base-Base interactions energy: -309.254 where: short stacking energy: -140.975 Base-Backbone interact. energy: 0.403 local terms energy: -150.673801 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -457.453572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.453572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.453572 (E_RNA) where: Base-Base interactions energy: -306.974 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.137 local terms energy: -150.343228 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -439.768928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.768928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.768928 (E_RNA) where: Base-Base interactions energy: -295.178 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.171 local terms energy: -144.419869 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -404.225680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.225680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.225680 (E_RNA) where: Base-Base interactions energy: -263.868 where: short stacking energy: -110.868 Base-Backbone interact. energy: -0.411 local terms energy: -139.946956 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -347.805307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.805307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.805307 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -108.519 Base-Backbone interact. energy: -0.448 local terms energy: -119.132331 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -290.191679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.191679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.191679 (E_RNA) where: Base-Base interactions energy: -187.983 where: short stacking energy: -67.346 Base-Backbone interact. energy: 0.181 local terms energy: -102.390532 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -17.050 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -173.262031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.262031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.262031 (E_RNA) where: Base-Base interactions energy: -82.961 where: short stacking energy: -60.941 Base-Backbone interact. energy: 0.028 local terms energy: -90.329252 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -12.895 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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -151.432504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.432504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.432504 (E_RNA) where: Base-Base interactions energy: -63.769 where: short stacking energy: -57.813 Base-Backbone interact. energy: -0.370 local terms energy: -87.293679 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -470.663254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.663254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.663254 (E_RNA) where: Base-Base interactions energy: -321.216 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.005 local terms energy: -149.442200 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.189 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: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -464.644292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.644292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.644292 (E_RNA) where: Base-Base interactions energy: -315.106 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.009 local terms energy: -149.528947 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.762 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -445.796932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.796932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.796932 (E_RNA) where: Base-Base interactions energy: -301.607 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.766 local terms energy: -143.424223 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -37.679 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -443.306967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.306967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.306967 (E_RNA) where: Base-Base interactions energy: -304.034 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.091 local terms energy: -139.182300 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -437.329291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.329291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.329291 (E_RNA) where: Base-Base interactions energy: -299.615 where: short stacking energy: -137.518 Base-Backbone interact. energy: -1.341 local terms energy: -136.373136 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -421.953166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.953166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.953166 (E_RNA) where: Base-Base interactions energy: -290.104 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.634 local terms energy: -131.215590 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -334.996803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.996803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.996803 (E_RNA) where: Base-Base interactions energy: -208.610 where: short stacking energy: -91.862 Base-Backbone interact. energy: 0.260 local terms energy: -126.647708 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -379.266575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.266575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.266575 (E_RNA) where: Base-Base interactions energy: -258.001 where: short stacking energy: -102.620 Base-Backbone interact. energy: -0.115 local terms energy: -121.150113 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -147.178649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.178649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.178649 (E_RNA) where: Base-Base interactions energy: -60.637 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.283 local terms energy: -86.258316 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -4.939 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: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -142.819409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.819409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.819409 (E_RNA) where: Base-Base interactions energy: -65.932 where: short stacking energy: -50.657 Base-Backbone interact. energy: -0.326 local terms energy: -76.561388 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -477.414630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.414630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.414630 (E_RNA) where: Base-Base interactions energy: -313.626 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.421 local terms energy: -163.367850 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -43.148 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: 179 Temperature: 0.950000 Total energy: -464.065039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.065039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.065039 (E_RNA) where: Base-Base interactions energy: -312.500 where: short stacking energy: -145.725 Base-Backbone interact. energy: -0.140 local terms energy: -151.424734 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -44.021 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: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -450.342281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.342281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.342281 (E_RNA) where: Base-Base interactions energy: -302.586 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.002 local terms energy: -147.754169 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -452.545136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.545136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.545136 (E_RNA) where: Base-Base interactions energy: -297.310 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.453 local terms energy: -154.781731 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -452.436323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.436323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.436323 (E_RNA) where: Base-Base interactions energy: -306.349 where: short stacking energy: -123.800 Base-Backbone interact. energy: -1.021 local terms energy: -145.065918 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -34.678 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -416.599339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.599339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.599339 (E_RNA) where: Base-Base interactions energy: -289.269 where: short stacking energy: -136.232 Base-Backbone interact. energy: 1.829 local terms energy: -129.159108 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -372.382234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.382234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.382234 (E_RNA) where: Base-Base interactions energy: -241.293 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.126 local terms energy: -130.963545 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.198 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: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -364.956216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.956216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.956216 (E_RNA) where: Base-Base interactions energy: -255.153 where: short stacking energy: -98.114 Base-Backbone interact. energy: -0.139 local terms energy: -109.664045 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -151.780772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.780772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.780772 (E_RNA) where: Base-Base interactions energy: -66.009 where: short stacking energy: -50.995 Base-Backbone interact. energy: 0.122 local terms energy: -85.894218 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -158.638696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.638696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.638696 (E_RNA) where: Base-Base interactions energy: -80.755 where: short stacking energy: -48.765 Base-Backbone interact. energy: -0.326 local terms energy: -77.557639 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -480.512484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.512484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.512484 (E_RNA) where: Base-Base interactions energy: -327.305 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.001 local terms energy: -153.206814 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -466.035307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.035307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.035307 (E_RNA) where: Base-Base interactions energy: -314.302 where: short stacking energy: -150.039 Base-Backbone interact. energy: 0.078 local terms energy: -151.811302 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -45.622 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -464.206713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.206713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.206713 (E_RNA) where: Base-Base interactions energy: -318.909 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.288 local terms energy: -145.009511 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -42.230 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: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -449.581475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.581475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.581475 (E_RNA) where: Base-Base interactions energy: -306.948 where: short stacking energy: -139.468 Base-Backbone interact. energy: 1.847 local terms energy: -144.479994 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -42.531 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -442.112868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.112868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.112868 (E_RNA) where: Base-Base interactions energy: -302.520 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.205 local terms energy: -139.388240 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -434.082952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.082952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.082952 (E_RNA) where: Base-Base interactions energy: -290.670 where: short stacking energy: -125.708 Base-Backbone interact. energy: -0.377 local terms energy: -143.035966 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -386.990451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.990451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.990451 (E_RNA) where: Base-Base interactions energy: -266.930 where: short stacking energy: -120.613 Base-Backbone interact. energy: -1.871 local terms energy: -118.189721 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -372.633903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.633903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.633903 (E_RNA) where: Base-Base interactions energy: -260.358 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.447 local terms energy: -111.829140 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -32.850 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: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -160.829141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.829141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.829141 (E_RNA) where: Base-Base interactions energy: -60.484 where: short stacking energy: -60.484 Base-Backbone interact. energy: -0.280 local terms energy: -100.065781 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -123.798087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.798087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.798087 (E_RNA) where: Base-Base interactions energy: -38.930 where: short stacking energy: -37.715 Base-Backbone interact. energy: -0.558 local terms energy: -84.310434 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -482.575644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.575644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.575644 (E_RNA) where: Base-Base interactions energy: -323.410 where: short stacking energy: -153.021 Base-Backbone interact. energy: -1.042 local terms energy: -158.123436 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -44.698 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -461.848017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.848017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.848017 (E_RNA) where: Base-Base interactions energy: -301.235 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.280 local terms energy: -160.332890 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -452.640370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.640370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.640370 (E_RNA) where: Base-Base interactions energy: -314.867 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.006 local terms energy: -137.767407 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -449.237604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.237604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.237604 (E_RNA) where: Base-Base interactions energy: -295.296 where: short stacking energy: -137.553 Base-Backbone interact. energy: -0.174 local terms energy: -153.767295 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -428.619271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.619271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.619271 (E_RNA) where: Base-Base interactions energy: -286.303 where: short stacking energy: -127.762 Base-Backbone interact. energy: -1.344 local terms energy: -140.973140 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -401.520846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.520846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.520846 (E_RNA) where: Base-Base interactions energy: -274.106 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.232 local terms energy: -127.182842 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -344.939266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.939266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.939266 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.774 local terms energy: -120.504818 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -365.269142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.269142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.269142 (E_RNA) where: Base-Base interactions energy: -249.867 where: short stacking energy: -104.797 Base-Backbone interact. energy: -0.972 local terms energy: -114.430844 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -145.822347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.822347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.822347 (E_RNA) where: Base-Base interactions energy: -58.637 where: short stacking energy: -47.118 Base-Backbone interact. energy: -0.560 local terms energy: -86.624984 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: 4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -143.829322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.829322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.829322 (E_RNA) where: Base-Base interactions energy: -63.170 where: short stacking energy: -53.316 Base-Backbone interact. energy: -0.846 local terms energy: -79.812670 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -481.503618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.503618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.503618 (E_RNA) where: Base-Base interactions energy: -324.760 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.001 local terms energy: -156.741987 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -467.642587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.642587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.642587 (E_RNA) where: Base-Base interactions energy: -314.179 where: short stacking energy: -144.873 Base-Backbone interact. energy: 0.525 local terms energy: -153.988832 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -43.478 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -459.502621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.502621 (E_RNA) where: Base-Base interactions energy: -306.706 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.006 local terms energy: -152.790686 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -433.831002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.831002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.831002 (E_RNA) where: Base-Base interactions energy: -289.694 where: short stacking energy: -130.208 Base-Backbone interact. energy: -0.044 local terms energy: -144.093082 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -36.844 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -448.402369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.402369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.402369 (E_RNA) where: Base-Base interactions energy: -303.265 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.035 local terms energy: -145.101578 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -415.705786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.705786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.705786 (E_RNA) where: Base-Base interactions energy: -277.714 where: short stacking energy: -125.403 Base-Backbone interact. energy: -0.802 local terms energy: -137.190343 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -377.708138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.708138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.708138 (E_RNA) where: Base-Base interactions energy: -262.832 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.215 local terms energy: -114.660823 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -349.972589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.972589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.972589 (E_RNA) where: Base-Base interactions energy: -238.853 where: short stacking energy: -101.153 Base-Backbone interact. energy: -0.126 local terms energy: -110.993705 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -24.167 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -139.773987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.773987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.773987 (E_RNA) where: Base-Base interactions energy: -49.791 where: short stacking energy: -39.357 Base-Backbone interact. energy: -0.280 local terms energy: -89.703025 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -125.279930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.279930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.279930 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -39.379 Base-Backbone interact. energy: 2.362 local terms energy: -88.262924 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -474.876590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.876590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.876590 (E_RNA) where: Base-Base interactions energy: -316.940 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.636 local terms energy: -157.300914 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -468.640155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.640155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.640155 (E_RNA) where: Base-Base interactions energy: -314.386 where: short stacking energy: -137.034 Base-Backbone interact. energy: 0.316 local terms energy: -154.570860 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -457.011375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.011375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.011375 (E_RNA) where: Base-Base interactions energy: -311.104 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.012 local terms energy: -145.895334 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -437.451997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.451997 (E_RNA) where: Base-Base interactions energy: -294.967 where: short stacking energy: -129.633 Base-Backbone interact. energy: -0.438 local terms energy: -142.046792 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -443.196236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.196236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196236 (E_RNA) where: Base-Base interactions energy: -297.195 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.547 local terms energy: -145.454330 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -416.733345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.733345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.733345 (E_RNA) where: Base-Base interactions energy: -287.774 where: short stacking energy: -120.231 Base-Backbone interact. energy: -0.388 local terms energy: -128.570852 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -372.060147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.060147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.060147 (E_RNA) where: Base-Base interactions energy: -244.715 where: short stacking energy: -112.467 Base-Backbone interact. energy: -0.184 local terms energy: -127.160579 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -325.343384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.343384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.343384 (E_RNA) where: Base-Base interactions energy: -209.199 where: short stacking energy: -96.519 Base-Backbone interact. energy: -0.128 local terms energy: -116.016061 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -22.430 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -149.637980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.637980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.637980 (E_RNA) where: Base-Base interactions energy: -56.974 where: short stacking energy: -52.832 Base-Backbone interact. energy: -1.496 local terms energy: -91.168150 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -151.836233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.836233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.836233 (E_RNA) where: Base-Base interactions energy: -53.733 where: short stacking energy: -53.041 Base-Backbone interact. energy: -0.163 local terms energy: -97.940695 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -479.510605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.510605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.510605 (E_RNA) where: Base-Base interactions energy: -318.178 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.061 local terms energy: -161.271373 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -481.180327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.180327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.180327 (E_RNA) where: Base-Base interactions energy: -327.149 where: short stacking energy: -156.278 Base-Backbone interact. energy: 0.826 local terms energy: -154.857907 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -460.577122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.577122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.577122 (E_RNA) where: Base-Base interactions energy: -311.760 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.746 local terms energy: -148.071548 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -39.556 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -456.044460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.044460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.044460 (E_RNA) where: Base-Base interactions energy: -302.708 where: short stacking energy: -146.947 Base-Backbone interact. energy: 0.131 local terms energy: -153.467347 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -45.338 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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -434.504249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.504249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.504249 (E_RNA) where: Base-Base interactions energy: -283.411 where: short stacking energy: -128.034 Base-Backbone interact. energy: 0.541 local terms energy: -151.634841 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -441.612449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.612449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.612449 (E_RNA) where: Base-Base interactions energy: -299.389 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.319 local terms energy: -141.905086 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -352.967649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.967649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.967649 (E_RNA) where: Base-Base interactions energy: -249.704 where: short stacking energy: -105.454 Base-Backbone interact. energy: -1.075 local terms energy: -102.188915 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -20.727 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: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -375.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.468555 (E_RNA) where: Base-Base interactions energy: -257.346 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.088 local terms energy: -118.034182 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -30.844 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: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -134.532070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.532070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.532070 (E_RNA) where: Base-Base interactions energy: -54.802 where: short stacking energy: -40.913 Base-Backbone interact. energy: 0.760 local terms energy: -80.490430 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -144.733306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.733306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.733306 (E_RNA) where: Base-Base interactions energy: -68.028 where: short stacking energy: -57.416 Base-Backbone interact. energy: 1.109 local terms energy: -77.814085 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -470.524204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.524204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.524204 (E_RNA) where: Base-Base interactions energy: -320.180 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.582 local terms energy: -149.762718 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -462.377117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.377117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.377117 (E_RNA) where: Base-Base interactions energy: -313.167 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.001 local terms energy: -149.209747 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -453.324795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.324795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.324795 (E_RNA) where: Base-Base interactions energy: -312.094 where: short stacking energy: -145.926 Base-Backbone interact. energy: 0.107 local terms energy: -141.338347 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -445.286308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.286308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.286308 (E_RNA) where: Base-Base interactions energy: -307.895 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.060 local terms energy: -137.331992 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -438.706041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.706041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.706041 (E_RNA) where: Base-Base interactions energy: -289.904 where: short stacking energy: -133.694 Base-Backbone interact. energy: 0.269 local terms energy: -149.071437 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -393.739163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.739163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.739163 (E_RNA) where: Base-Base interactions energy: -259.503 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.286 local terms energy: -133.949388 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -411.984595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.984595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.984595 (E_RNA) where: Base-Base interactions energy: -267.991 where: short stacking energy: -122.285 Base-Backbone interact. energy: -0.271 local terms energy: -143.722228 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -365.905852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.905852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.905852 (E_RNA) where: Base-Base interactions energy: -241.055 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.121 local terms energy: -124.730263 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -32.821 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: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -152.652307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.652307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.652307 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -56.234 Base-Backbone interact. energy: -0.108 local terms energy: -95.624041 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -8.475 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -135.182005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.182005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.182005 (E_RNA) where: Base-Base interactions energy: -61.836 where: short stacking energy: -35.790 Base-Backbone interact. energy: -0.425 local terms energy: -72.921171 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: 5.916 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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -477.130105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.130105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.130105 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.020 local terms energy: -150.978786 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -467.598075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.598075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.598075 (E_RNA) where: Base-Base interactions energy: -320.284 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.262 local terms energy: -147.052130 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -464.179252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.179252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179252 (E_RNA) where: Base-Base interactions energy: -309.155 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.036 local terms energy: -154.988897 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -447.389147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.389147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.389147 (E_RNA) where: Base-Base interactions energy: -301.416 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.083 local terms energy: -145.890577 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -444.543622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.543622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.543622 (E_RNA) where: Base-Base interactions energy: -302.656 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.014 local terms energy: -141.873620 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -407.057665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.057665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.057665 (E_RNA) where: Base-Base interactions energy: -284.143 where: short stacking energy: -122.761 Base-Backbone interact. energy: -0.075 local terms energy: -122.838985 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -30.734 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -403.778411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.778411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.778411 (E_RNA) where: Base-Base interactions energy: -281.360 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.695 local terms energy: -121.723381 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -324.562074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.562074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.562074 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -85.427 Base-Backbone interact. energy: -0.235 local terms energy: -115.592355 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -136.477802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.477802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.477802 (E_RNA) where: Base-Base interactions energy: -46.714 where: short stacking energy: -44.001 Base-Backbone interact. energy: -0.456 local terms energy: -89.308435 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -145.176005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.176005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.176005 (E_RNA) where: Base-Base interactions energy: -59.877 where: short stacking energy: -45.652 Base-Backbone interact. energy: -1.516 local terms energy: -83.782227 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -9.500 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -479.114893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.114893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.114893 (E_RNA) where: Base-Base interactions energy: -325.517 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.005 local terms energy: -153.592519 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.729 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: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -464.136995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.136995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.136995 (E_RNA) where: Base-Base interactions energy: -308.102 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.375 local terms energy: -155.660574 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -41.985 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: 187 Temperature: 1.000000 Total energy: -459.915703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.915703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.915703 (E_RNA) where: Base-Base interactions energy: -311.019 where: short stacking energy: -146.264 Base-Backbone interact. energy: -1.097 local terms energy: -147.799657 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -45.377 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -456.858726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.858726 (E_RNA) where: Base-Base interactions energy: -305.697 where: short stacking energy: -136.950 Base-Backbone interact. energy: 0.582 local terms energy: -151.743789 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -435.629894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.629894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.629894 (E_RNA) where: Base-Base interactions energy: -296.966 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.142 local terms energy: -138.521386 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -40.750 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -415.091726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.091726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.091726 (E_RNA) where: Base-Base interactions energy: -276.092 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.359 local terms energy: -138.640534 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -34.995 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -398.839761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.839761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.839761 (E_RNA) where: Base-Base interactions energy: -261.893 where: short stacking energy: -105.742 Base-Backbone interact. energy: -0.660 local terms energy: -136.286703 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -363.647983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.647983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.647983 (E_RNA) where: Base-Base interactions energy: -250.520 where: short stacking energy: -105.033 Base-Backbone interact. energy: -0.154 local terms energy: -112.974278 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -33.652 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: 187 Temperature: 1.300000 Total energy: -143.407805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.407805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.407805 (E_RNA) where: Base-Base interactions energy: -61.358 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.145 local terms energy: -81.904097 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -5.792 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -140.414900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.414900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.414900 (E_RNA) where: Base-Base interactions energy: -50.490 where: short stacking energy: -37.065 Base-Backbone interact. energy: -0.657 local terms energy: -89.268240 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -483.670561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.670561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.670561 (E_RNA) where: Base-Base interactions energy: -317.719 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.074 local terms energy: -165.877161 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -466.178469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.178469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.178469 (E_RNA) where: Base-Base interactions energy: -307.745 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.156 local terms energy: -158.277169 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -45.222 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -464.314937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.314937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.314937 (E_RNA) where: Base-Base interactions energy: -317.625 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.067 local terms energy: -146.622451 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -16.701 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -450.054440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.054440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.054440 (E_RNA) where: Base-Base interactions energy: -306.307 where: short stacking energy: -139.986 Base-Backbone interact. energy: -0.646 local terms energy: -143.101498 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -419.466078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.466078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.466078 (E_RNA) where: Base-Base interactions energy: -286.237 where: short stacking energy: -132.092 Base-Backbone interact. energy: 1.960 local terms energy: -135.189865 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -443.693255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.693255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.693255 (E_RNA) where: Base-Base interactions energy: -295.740 where: short stacking energy: -135.415 Base-Backbone interact. energy: 0.605 local terms energy: -148.558578 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -38.886 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -402.185667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.185667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.185667 (E_RNA) where: Base-Base interactions energy: -272.186 where: short stacking energy: -127.315 Base-Backbone interact. energy: -0.792 local terms energy: -129.207941 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -333.147581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.147581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.147581 (E_RNA) where: Base-Base interactions energy: -226.353 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.875 local terms energy: -105.918948 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -182.667636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.667636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.667636 (E_RNA) where: Base-Base interactions energy: -79.510 where: short stacking energy: -64.349 Base-Backbone interact. energy: -0.158 local terms energy: -102.999695 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -132.546557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.546557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.546557 (E_RNA) where: Base-Base interactions energy: -47.102 where: short stacking energy: -43.588 Base-Backbone interact. energy: -0.422 local terms energy: -85.022835 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -3.390 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -466.282172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.282172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.282172 (E_RNA) where: Base-Base interactions energy: -317.306 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.774 local terms energy: -148.202570 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -47.360 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: 189 Temperature: 0.950000 Total energy: -471.529250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.529250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.529250 (E_RNA) where: Base-Base interactions energy: -318.820 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.070 local terms energy: -152.639264 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -26.034 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -454.204212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.204212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.204212 (E_RNA) where: Base-Base interactions energy: -304.044 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.302 local terms energy: -149.858249 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -451.334849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.334849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.334849 (E_RNA) where: Base-Base interactions energy: -304.930 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.219 local terms energy: -146.186375 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -430.356563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.356563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.356563 (E_RNA) where: Base-Base interactions energy: -300.419 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.062 local terms energy: -129.875871 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -431.442202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.442202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.442202 (E_RNA) where: Base-Base interactions energy: -296.886 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.170 local terms energy: -134.386265 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -37.408 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -406.466731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.466731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.466731 (E_RNA) where: Base-Base interactions energy: -275.031 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.354 local terms energy: -131.081093 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -338.292825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.292825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.292825 (E_RNA) where: Base-Base interactions energy: -219.032 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.247 local terms energy: -119.012919 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -13.566 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -146.751116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.751116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.751116 (E_RNA) where: Base-Base interactions energy: -45.350 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.203 local terms energy: -101.198357 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -136.450746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.450746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.450746 (E_RNA) where: Base-Base interactions energy: -44.373 where: short stacking energy: -39.966 Base-Backbone interact. energy: -0.188 local terms energy: -91.889339 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -478.426565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.426565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.426565 (E_RNA) where: Base-Base interactions energy: -320.151 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.047 local terms energy: -158.228407 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -464.050960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.050960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.050960 (E_RNA) where: Base-Base interactions energy: -319.062 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.284 local terms energy: -144.704572 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -459.817529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.817529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.817529 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -141.934 Base-Backbone interact. energy: -0.055 local terms energy: -150.229347 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -436.284574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.284574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.284574 (E_RNA) where: Base-Base interactions energy: -303.292 where: short stacking energy: -133.305 Base-Backbone interact. energy: -0.741 local terms energy: -132.251730 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -434.192223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.192223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.192223 (E_RNA) where: Base-Base interactions energy: -286.201 where: short stacking energy: -125.220 Base-Backbone interact. energy: -0.172 local terms energy: -147.819332 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.476 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -430.677191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.677191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.677191 (E_RNA) where: Base-Base interactions energy: -288.504 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.035 local terms energy: -142.138290 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -39.011 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -392.671110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.671110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.671110 (E_RNA) where: Base-Base interactions energy: -276.609 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.482 local terms energy: -115.579879 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -335.877557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.877557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.877557 (E_RNA) where: Base-Base interactions energy: -237.898 where: short stacking energy: -111.729 Base-Backbone interact. energy: -0.412 local terms energy: -97.567764 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -143.991946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.991946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.991946 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -47.839 Base-Backbone interact. energy: -0.301 local terms energy: -94.437077 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: 1.029 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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -129.629095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.629095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.629095 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -33.571 Base-Backbone interact. energy: 1.735 local terms energy: -90.474683 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -2.729 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -470.933082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.933082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933082 (E_RNA) where: Base-Base interactions energy: -314.509 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.009 local terms energy: -156.415499 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -46.404 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -462.686563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.686563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.686563 (E_RNA) where: Base-Base interactions energy: -315.138 where: short stacking energy: -144.707 Base-Backbone interact. energy: 0.269 local terms energy: -147.817710 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.809 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -467.211893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.211893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.211893 (E_RNA) where: Base-Base interactions energy: -312.249 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.704 local terms energy: -154.258848 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -16.721 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -445.540140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.540140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.540140 (E_RNA) where: Base-Base interactions energy: -300.066 where: short stacking energy: -126.554 Base-Backbone interact. energy: -0.096 local terms energy: -145.378691 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.914 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -409.016855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.016855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.016855 (E_RNA) where: Base-Base interactions energy: -279.710 where: short stacking energy: -123.898 Base-Backbone interact. energy: -0.252 local terms energy: -129.054017 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -425.146064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.146064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.146064 (E_RNA) where: Base-Base interactions energy: -288.604 where: short stacking energy: -123.547 Base-Backbone interact. energy: 1.162 local terms energy: -137.704650 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -34.778 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -397.476867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.476867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.476867 (E_RNA) where: Base-Base interactions energy: -276.787 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.351 local terms energy: -120.339353 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.690 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: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -355.740403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.740403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.740403 (E_RNA) where: Base-Base interactions energy: -236.995 where: short stacking energy: -99.031 Base-Backbone interact. energy: 3.498 local terms energy: -122.244199 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -32.413 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: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -148.514096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.514096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.514096 (E_RNA) where: Base-Base interactions energy: -52.778 where: short stacking energy: -52.778 Base-Backbone interact. energy: -0.395 local terms energy: -95.341830 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -7.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -144.923474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.923474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.923474 (E_RNA) where: Base-Base interactions energy: -57.257 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.902 local terms energy: -86.764031 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: 0.719 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: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -474.392829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.392829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.392829 (E_RNA) where: Base-Base interactions energy: -327.380 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.005 local terms energy: -147.008530 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -465.007715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.007715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.007715 (E_RNA) where: Base-Base interactions energy: -306.865 where: short stacking energy: -145.731 Base-Backbone interact. energy: 0.071 local terms energy: -158.213053 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -42.808 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -468.634855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.634855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.634855 (E_RNA) where: Base-Base interactions energy: -318.093 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.548 local terms energy: -149.993762 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -44.715 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: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -452.932944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.932944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.932944 (E_RNA) where: Base-Base interactions energy: -305.174 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.296 local terms energy: -147.462788 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -425.711645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.711645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.711645 (E_RNA) where: Base-Base interactions energy: -284.345 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.367 local terms energy: -140.999391 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -434.801149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.801149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.801149 (E_RNA) where: Base-Base interactions energy: -296.160 where: short stacking energy: -127.188 Base-Backbone interact. energy: -0.249 local terms energy: -138.392671 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -405.789716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.789716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.789716 (E_RNA) where: Base-Base interactions energy: -279.463 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.461 local terms energy: -125.865704 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -34.526 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: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -377.179641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.179641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.179641 (E_RNA) where: Base-Base interactions energy: -247.881 where: short stacking energy: -110.385 Base-Backbone interact. energy: -0.188 local terms energy: -129.110476 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -156.358342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.358342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.358342 (E_RNA) where: Base-Base interactions energy: -69.757 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.567 local terms energy: -86.034287 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: 5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -130.632596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.632596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.632596 (E_RNA) where: Base-Base interactions energy: -54.725 where: short stacking energy: -42.663 Base-Backbone interact. energy: -1.231 local terms energy: -74.676711 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -480.819262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.819262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.819262 (E_RNA) where: Base-Base interactions energy: -327.280 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.014 local terms energy: -153.525863 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.530 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -467.356741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.356741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.356741 (E_RNA) where: Base-Base interactions energy: -322.160 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.121 local terms energy: -145.075734 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -46.454 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -462.788063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.788063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.788063 (E_RNA) where: Base-Base interactions energy: -316.214 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.867 local terms energy: -145.706508 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -452.285066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.285066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.285066 (E_RNA) where: Base-Base interactions energy: -311.782 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.061 local terms energy: -140.442071 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -39.861 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: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -412.436820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.436820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.436820 (E_RNA) where: Base-Base interactions energy: -284.023 where: short stacking energy: -127.329 Base-Backbone interact. energy: 0.515 local terms energy: -128.928253 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -28.608 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -417.712557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.712557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.712557 (E_RNA) where: Base-Base interactions energy: -283.586 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.366 local terms energy: -133.760904 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -405.621719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.621719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.621719 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -114.835 Base-Backbone interact. energy: 0.140 local terms energy: -136.478285 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -334.895954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.895954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.895954 (E_RNA) where: Base-Base interactions energy: -218.475 where: short stacking energy: -105.077 Base-Backbone interact. energy: 0.862 local terms energy: -117.282388 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -30.178 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -148.710759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.710759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.710759 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.437 local terms energy: -86.325113 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -131.023105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.023105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.023105 (E_RNA) where: Base-Base interactions energy: -39.856 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.161 local terms energy: -91.006136 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: 0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -481.964465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.964465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.964465 (E_RNA) where: Base-Base interactions energy: -331.077 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.343 local terms energy: -150.544946 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.809 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: 194 Temperature: 0.950000 Total energy: -471.246618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.246618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.246618 (E_RNA) where: Base-Base interactions energy: -313.830 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.003 local terms energy: -157.414352 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -463.988117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.988117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.988117 (E_RNA) where: Base-Base interactions energy: -322.839 where: short stacking energy: -139.175 Base-Backbone interact. energy: -0.793 local terms energy: -140.356115 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -39.673 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: 194 Temperature: 1.050000 Total energy: -446.016189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.016189 (E_RNA) where: Base-Base interactions energy: -300.286 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.920 local terms energy: -144.809593 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -446.016195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.016195 (E_RNA) where: Base-Base interactions energy: -299.328 where: short stacking energy: -131.750 Base-Backbone interact. energy: -0.384 local terms energy: -146.303595 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -40.633 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -418.131856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.131856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.131856 (E_RNA) where: Base-Base interactions energy: -286.284 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.738 local terms energy: -131.109933 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -40.377 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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -397.503558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.503558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.503558 (E_RNA) where: Base-Base interactions energy: -269.422 where: short stacking energy: -117.728 Base-Backbone interact. energy: -0.107 local terms energy: -127.974307 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -33.051 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -329.372138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.372138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.372138 (E_RNA) where: Base-Base interactions energy: -209.918 where: short stacking energy: -78.032 Base-Backbone interact. energy: -0.225 local terms energy: -119.229307 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -22.689 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -156.748774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.748774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.748774 (E_RNA) where: Base-Base interactions energy: -67.729 where: short stacking energy: -44.586 Base-Backbone interact. energy: 0.270 local terms energy: -89.289522 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -17.369 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -136.572581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.572581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.572581 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -36.407 Base-Backbone interact. energy: 2.447 local terms energy: -93.561853 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -475.298678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.298678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.298678 (E_RNA) where: Base-Base interactions energy: -326.498 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.075 local terms energy: -148.725856 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -478.167375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.167375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.167375 (E_RNA) where: Base-Base interactions energy: -334.030 where: short stacking energy: -143.489 Base-Backbone interact. energy: -1.338 local terms energy: -142.799211 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -451.040587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.040587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.040587 (E_RNA) where: Base-Base interactions energy: -304.077 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.110 local terms energy: -146.853501 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -456.784225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.784225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.784225 (E_RNA) where: Base-Base interactions energy: -313.415 where: short stacking energy: -149.829 Base-Backbone interact. energy: 0.726 local terms energy: -144.095840 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -39.623 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -455.794704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.794704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.794704 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -143.971 Base-Backbone interact. energy: -0.105 local terms energy: -143.476809 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -39.333 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -415.180035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.180035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.180035 (E_RNA) where: Base-Base interactions energy: -281.070 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.115 local terms energy: -133.995000 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -30.481 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -420.741233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.741233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.741233 (E_RNA) where: Base-Base interactions energy: -287.902 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.664 local terms energy: -132.175140 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -17.025 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -380.942905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.942905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.942905 (E_RNA) where: Base-Base interactions energy: -255.342 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.017 local terms energy: -125.584023 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -144.196875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.196875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.196875 (E_RNA) where: Base-Base interactions energy: -72.380 where: short stacking energy: -58.333 Base-Backbone interact. energy: 1.216 local terms energy: -73.032769 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -133.692931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.692931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.692931 (E_RNA) where: Base-Base interactions energy: -52.923 where: short stacking energy: -46.343 Base-Backbone interact. energy: -0.488 local terms energy: -80.282650 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: 2.882 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -508.791618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.791618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.791618 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -152.684 Base-Backbone interact. energy: -1.315 local terms energy: -152.523795 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -16.778 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: 196 Temperature: 0.950000 Total energy: -468.581796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.581796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.581796 (E_RNA) where: Base-Base interactions energy: -318.501 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.008 local terms energy: -150.073486 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.696 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -462.623828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.623828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.623828 (E_RNA) where: Base-Base interactions energy: -310.519 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.881 local terms energy: -151.223810 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -435.297026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.297026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.297026 (E_RNA) where: Base-Base interactions energy: -287.616 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.078 local terms energy: -147.603204 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -445.267913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.267913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.267913 (E_RNA) where: Base-Base interactions energy: -304.720 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.002 local terms energy: -140.545674 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -407.117830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.117830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.117830 (E_RNA) where: Base-Base interactions energy: -280.697 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.111 local terms energy: -126.309265 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -374.286619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.286619 (E_RNA) where: Base-Base interactions energy: -253.951 where: short stacking energy: -107.889 Base-Backbone interact. energy: 3.076 local terms energy: -123.411630 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -373.152916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.152916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.152916 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -102.696 Base-Backbone interact. energy: -0.269 local terms energy: -123.174910 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -26.429 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -147.811926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.811926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.811926 (E_RNA) where: Base-Base interactions energy: -56.923 where: short stacking energy: -45.109 Base-Backbone interact. energy: -0.562 local terms energy: -90.326811 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -9.653 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: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -142.340310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.340310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.340310 (E_RNA) where: Base-Base interactions energy: -67.259 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.196 local terms energy: -74.885388 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -10.865 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -492.148472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.148472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.148472 (E_RNA) where: Base-Base interactions energy: -342.786 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.236 local terms energy: -149.126240 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -39.503 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -469.783506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.783506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.783506 (E_RNA) where: Base-Base interactions energy: -315.274 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.001 local terms energy: -154.507963 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -466.494551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.494551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.494551 (E_RNA) where: Base-Base interactions energy: -308.260 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.102 local terms energy: -158.132576 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.761 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: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -434.883797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.883797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.883797 (E_RNA) where: Base-Base interactions energy: -301.024 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.191 local terms energy: -133.668443 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -39.005 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: 197 Temperature: 1.100000 Total energy: -443.109474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.109474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.109474 (E_RNA) where: Base-Base interactions energy: -305.663 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.289 local terms energy: -137.157288 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -41.054 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -425.792495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.792495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.792495 (E_RNA) where: Base-Base interactions energy: -281.960 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.384 local terms energy: -143.448316 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -388.942589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.942589 (E_RNA) where: Base-Base interactions energy: -264.287 where: short stacking energy: -116.310 Base-Backbone interact. energy: -0.116 local terms energy: -124.539375 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -12.074 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: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -360.288247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.288247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.288247 (E_RNA) where: Base-Base interactions energy: -241.242 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.411 local terms energy: -118.635563 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -129.539839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.539839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.539839 (E_RNA) where: Base-Base interactions energy: -51.106 where: short stacking energy: -28.214 Base-Backbone interact. energy: -0.364 local terms energy: -78.069979 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: 5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -136.091807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.091807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.091807 (E_RNA) where: Base-Base interactions energy: -52.764 where: short stacking energy: -42.926 Base-Backbone interact. energy: 0.859 local terms energy: -84.187493 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -512.042800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.042800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.042800 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.984 local terms energy: -159.023561 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -43.835 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -467.341299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.341299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.341299 (E_RNA) where: Base-Base interactions energy: -314.083 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.108 local terms energy: -153.150361 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -460.068082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.068082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.068082 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.650 local terms energy: -142.625207 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -440.858247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.858247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.858247 (E_RNA) where: Base-Base interactions energy: -302.053 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.008 local terms energy: -138.797276 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -435.057472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.057472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.057472 (E_RNA) where: Base-Base interactions energy: -296.171 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.073 local terms energy: -138.813147 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -39.166 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -422.765583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.765583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.765583 (E_RNA) where: Base-Base interactions energy: -291.896 where: short stacking energy: -129.735 Base-Backbone interact. energy: -0.062 local terms energy: -130.808137 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -370.300156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.300156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.300156 (E_RNA) where: Base-Base interactions energy: -243.842 where: short stacking energy: -106.981 Base-Backbone interact. energy: -0.109 local terms energy: -126.349966 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -384.091316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.091316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.091316 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -120.264 Base-Backbone interact. energy: 7.577 local terms energy: -128.445921 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -158.195809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.195809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.195809 (E_RNA) where: Base-Base interactions energy: -76.783 where: short stacking energy: -60.925 Base-Backbone interact. energy: 0.579 local terms energy: -81.992094 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -9.713 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -134.564413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.564413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.564413 (E_RNA) where: Base-Base interactions energy: -42.837 where: short stacking energy: -34.869 Base-Backbone interact. energy: 0.646 local terms energy: -92.373408 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: 0.484 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -499.539663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.539663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539663 (E_RNA) where: Base-Base interactions energy: -352.598 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.448 local terms energy: -146.493472 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.210 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -470.719524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.719524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.719524 (E_RNA) where: Base-Base interactions energy: -312.011 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.188 local terms energy: -158.520402 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -453.915132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.915132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.915132 (E_RNA) where: Base-Base interactions energy: -311.125 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.022 local terms energy: -142.768619 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -453.686597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.686597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.686597 (E_RNA) where: Base-Base interactions energy: -309.355 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.694 local terms energy: -143.636848 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.064 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: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -436.697152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.697152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.697152 (E_RNA) where: Base-Base interactions energy: -288.762 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.098 local terms energy: -147.837053 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -431.555849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.555849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.555849 (E_RNA) where: Base-Base interactions energy: -300.736 where: short stacking energy: -135.634 Base-Backbone interact. energy: -0.214 local terms energy: -130.605876 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -352.352026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.352026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.352026 (E_RNA) where: Base-Base interactions energy: -232.145 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.066 local terms energy: -120.141161 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -327.805413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.805413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.805413 (E_RNA) where: Base-Base interactions energy: -214.037 where: short stacking energy: -96.821 Base-Backbone interact. energy: -0.689 local terms energy: -113.079254 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -135.616339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.616339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.616339 (E_RNA) where: Base-Base interactions energy: -51.228 where: short stacking energy: -46.982 Base-Backbone interact. energy: 1.023 local terms energy: -85.411643 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: 2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -148.120249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.120249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.120249 (E_RNA) where: Base-Base interactions energy: -59.810 where: short stacking energy: -52.404 Base-Backbone interact. energy: 3.139 local terms energy: -91.449464 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -13.446 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -500.244846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.244846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.244846 (E_RNA) where: Base-Base interactions energy: -347.270 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.016 local terms energy: -152.958761 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -45.157 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: 200 Temperature: 0.950000 Total energy: -466.357117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.357117 (E_RNA) where: Base-Base interactions energy: -312.909 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.701 local terms energy: -152.747496 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -467.483469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.483469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.483469 (E_RNA) where: Base-Base interactions energy: -317.396 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.120 local terms energy: -149.967430 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -455.707479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.707479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.707479 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.225 local terms energy: -148.068590 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -19.795 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -439.308341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.308341 (E_RNA) where: Base-Base interactions energy: -295.187 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.177 local terms energy: -143.944723 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -403.587215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.587215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.587215 (E_RNA) where: Base-Base interactions energy: -281.925 where: short stacking energy: -123.761 Base-Backbone interact. energy: 2.219 local terms energy: -123.881127 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -347.918324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.918324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.918324 (E_RNA) where: Base-Base interactions energy: -226.364 where: short stacking energy: -99.376 Base-Backbone interact. energy: 0.069 local terms energy: -121.623676 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.079 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -356.822897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.822897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.822897 (E_RNA) where: Base-Base interactions energy: -231.316 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.081 local terms energy: -125.426705 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -30.499 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -175.515898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.515898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.515898 (E_RNA) where: Base-Base interactions energy: -80.816 where: short stacking energy: -54.719 Base-Backbone interact. energy: -0.488 local terms energy: -94.211864 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -8.285 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -127.460148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.460148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.460148 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -37.173 Base-Backbone interact. energy: 0.186 local terms energy: -86.684558 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: 6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -488.362423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.362423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.362423 (E_RNA) where: Base-Base interactions energy: -337.296 where: short stacking energy: -153.142 Base-Backbone interact. energy: 1.348 local terms energy: -152.414811 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -450.538155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.538155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.538155 (E_RNA) where: Base-Base interactions energy: -299.087 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.089 local terms energy: -151.362198 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -461.929640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.929640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.929640 (E_RNA) where: Base-Base interactions energy: -309.931 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.010 local terms energy: -151.988690 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -449.418918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.418918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418918 (E_RNA) where: Base-Base interactions energy: -301.678 where: short stacking energy: -133.549 Base-Backbone interact. energy: 0.035 local terms energy: -147.776517 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -451.290069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.290069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.290069 (E_RNA) where: Base-Base interactions energy: -310.925 where: short stacking energy: -144.364 Base-Backbone interact. energy: 0.234 local terms energy: -140.599559 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -41.327 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -411.179069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.179069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.179069 (E_RNA) where: Base-Base interactions energy: -272.086 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.123 local terms energy: -138.970687 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -349.585183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.585183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.585183 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -101.644 Base-Backbone interact. energy: -0.382 local terms energy: -122.719392 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -356.590775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.590775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.590775 (E_RNA) where: Base-Base interactions energy: -248.748 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.794 local terms energy: -107.049142 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -145.070481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.070481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.070481 (E_RNA) where: Base-Base interactions energy: -54.735 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.516 local terms energy: -89.819539 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -126.169931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.169931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.169931 (E_RNA) where: Base-Base interactions energy: -59.684 where: short stacking energy: -36.169 Base-Backbone interact. energy: 0.205 local terms energy: -66.690925 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: 8.643 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -486.451282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.451282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.451282 (E_RNA) where: Base-Base interactions energy: -337.288 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.615 local terms energy: -148.548642 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.511 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -457.266375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.266375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.266375 (E_RNA) where: Base-Base interactions energy: -312.108 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.560 local terms energy: -144.598562 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -477.057981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.057981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.057981 (E_RNA) where: Base-Base interactions energy: -324.209 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.040 local terms energy: -152.809653 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -441.722940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.722940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.722940 (E_RNA) where: Base-Base interactions energy: -297.154 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.241 local terms energy: -144.327797 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -45.118 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -429.665374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.665374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.665374 (E_RNA) where: Base-Base interactions energy: -293.908 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.172 local terms energy: -135.585774 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -429.443042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.443042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.443042 (E_RNA) where: Base-Base interactions energy: -300.005 where: short stacking energy: -132.092 Base-Backbone interact. energy: -0.623 local terms energy: -128.815377 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -358.831630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.831630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.831630 (E_RNA) where: Base-Base interactions energy: -224.656 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.511 local terms energy: -133.665201 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -345.883398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.883398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.883398 (E_RNA) where: Base-Base interactions energy: -227.709 where: short stacking energy: -84.591 Base-Backbone interact. energy: -0.169 local terms energy: -118.004590 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -24.859 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: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -143.894535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.894535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.894535 (E_RNA) where: Base-Base interactions energy: -55.269 where: short stacking energy: -47.975 Base-Backbone interact. energy: -0.346 local terms energy: -88.279072 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: 1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -130.549047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.549047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.549047 (E_RNA) where: Base-Base interactions energy: -54.897 where: short stacking energy: -48.943 Base-Backbone interact. energy: -1.212 local terms energy: -74.440319 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -3.402 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -496.591684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.591684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.591684 (E_RNA) where: Base-Base interactions energy: -343.676 where: short stacking energy: -156.657 Base-Backbone interact. energy: 0.059 local terms energy: -152.973903 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -476.426968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.426968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.426968 (E_RNA) where: Base-Base interactions energy: -328.509 where: short stacking energy: -147.441 Base-Backbone interact. energy: 0.667 local terms energy: -148.584450 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -468.532693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.532693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.532693 (E_RNA) where: Base-Base interactions energy: -326.109 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.379 local terms energy: -142.044220 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -437.268699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.268699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.268699 (E_RNA) where: Base-Base interactions energy: -290.008 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.644 local terms energy: -146.616784 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.077 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: 203 Temperature: 1.100000 Total energy: -440.318520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.318520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.318520 (E_RNA) where: Base-Base interactions energy: -302.753 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.686 local terms energy: -136.880244 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -17.904 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -421.975862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.975862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.975862 (E_RNA) where: Base-Base interactions energy: -281.850 where: short stacking energy: -128.042 Base-Backbone interact. energy: -0.123 local terms energy: -140.003244 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -317.679746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.679746 (E_RNA) where: Base-Base interactions energy: -190.702 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.772 local terms energy: -126.205947 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -351.196877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.196877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.196877 (E_RNA) where: Base-Base interactions energy: -241.355 where: short stacking energy: -95.261 Base-Backbone interact. energy: -0.608 local terms energy: -109.233792 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.988 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -147.443169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.443169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.443169 (E_RNA) where: Base-Base interactions energy: -57.895 where: short stacking energy: -41.154 Base-Backbone interact. energy: -0.625 local terms energy: -88.923494 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: 0.217 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: 203 Temperature: 1.350000 Total energy: -134.457066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.457066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.457066 (E_RNA) where: Base-Base interactions energy: -41.238 where: short stacking energy: -36.737 Base-Backbone interact. energy: 0.365 local terms energy: -93.584371 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -6.710 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -482.993434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.993434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.993434 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.581 local terms energy: -149.446290 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -455.794707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.794707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.794707 (E_RNA) where: Base-Base interactions energy: -312.822 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.822 local terms energy: -142.150515 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -466.226532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.226532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.226532 (E_RNA) where: Base-Base interactions energy: -318.374 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.750 local terms energy: -147.102675 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.299 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -439.426050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.426050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.426050 (E_RNA) where: Base-Base interactions energy: -299.098 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.314 local terms energy: -140.014122 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -36.668 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -441.909842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.909842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.909842 (E_RNA) where: Base-Base interactions energy: -304.513 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.253 local terms energy: -137.144052 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -436.367322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.367322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.367322 (E_RNA) where: Base-Base interactions energy: -292.121 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.081 local terms energy: -144.165108 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -356.976328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.976328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.976328 (E_RNA) where: Base-Base interactions energy: -235.197 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.312 local terms energy: -121.467216 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -322.055509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.055509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.055509 (E_RNA) where: Base-Base interactions energy: -229.841 where: short stacking energy: -102.449 Base-Backbone interact. energy: -0.331 local terms energy: -91.883855 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -29.158 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: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -161.544762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.544762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.544762 (E_RNA) where: Base-Base interactions energy: -68.697 where: short stacking energy: -52.279 Base-Backbone interact. energy: 0.459 local terms energy: -93.306659 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -144.479020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.479020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.479020 (E_RNA) where: Base-Base interactions energy: -68.903 where: short stacking energy: -25.558 Base-Backbone interact. energy: -1.850 local terms energy: -73.726140 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: 5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -489.055407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.055407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.055407 (E_RNA) where: Base-Base interactions energy: -348.723 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.508 local terms energy: -139.823619 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -477.005080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005080 (E_RNA) where: Base-Base interactions energy: -321.164 where: short stacking energy: -140.338 Base-Backbone interact. energy: -0.638 local terms energy: -155.202907 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -463.582509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.582509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.582509 (E_RNA) where: Base-Base interactions energy: -309.021 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.295 local terms energy: -154.266930 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -46.559 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -440.138809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.138809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.138809 (E_RNA) where: Base-Base interactions energy: -284.915 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.102 local terms energy: -155.122258 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -432.679678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.679678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.679678 (E_RNA) where: Base-Base interactions energy: -290.734 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.155 local terms energy: -141.790544 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -37.290 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: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -429.450386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.450386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.450386 (E_RNA) where: Base-Base interactions energy: -288.930 where: short stacking energy: -132.394 Base-Backbone interact. energy: -0.001 local terms energy: -140.518614 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -340.846434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.846434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.846434 (E_RNA) where: Base-Base interactions energy: -227.794 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.248 local terms energy: -112.804570 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -26.515 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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -330.289909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.289909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.289909 (E_RNA) where: Base-Base interactions energy: -215.301 where: short stacking energy: -100.410 Base-Backbone interact. energy: -0.480 local terms energy: -114.508924 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -158.873783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.873783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.873783 (E_RNA) where: Base-Base interactions energy: -66.732 where: short stacking energy: -65.500 Base-Backbone interact. energy: -0.270 local terms energy: -91.872451 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -135.214001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.214001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.214001 (E_RNA) where: Base-Base interactions energy: -52.753 where: short stacking energy: -28.917 Base-Backbone interact. energy: -0.768 local terms energy: -81.693269 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: 7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -470.842131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.842131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.842131 (E_RNA) where: Base-Base interactions energy: -311.338 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.865 local terms energy: -158.639814 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -481.614703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.614703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.614703 (E_RNA) where: Base-Base interactions energy: -342.008 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.286 local terms energy: -139.320091 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -40.742 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -460.267417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.267417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.267417 (E_RNA) where: Base-Base interactions energy: -309.554 where: short stacking energy: -141.470 Base-Backbone interact. energy: 0.709 local terms energy: -151.422331 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -448.545757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.545757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.545757 (E_RNA) where: Base-Base interactions energy: -298.416 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.505 local terms energy: -149.624655 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.360 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -447.325882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.325882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.325882 (E_RNA) where: Base-Base interactions energy: -300.445 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.016 local terms energy: -146.865279 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -428.014632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.014632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.014632 (E_RNA) where: Base-Base interactions energy: -288.851 where: short stacking energy: -132.217 Base-Backbone interact. energy: -1.526 local terms energy: -137.637149 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -36.115 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -338.133613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.133613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.133613 (E_RNA) where: Base-Base interactions energy: -214.382 where: short stacking energy: -95.901 Base-Backbone interact. energy: -0.041 local terms energy: -123.711029 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -300.371425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.371425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.371425 (E_RNA) where: Base-Base interactions energy: -191.769 where: short stacking energy: -83.938 Base-Backbone interact. energy: -1.074 local terms energy: -107.528285 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -16.352 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: 206 Temperature: 1.300000 Total energy: -154.510429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.510429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.510429 (E_RNA) where: Base-Base interactions energy: -83.167 where: short stacking energy: -38.000 Base-Backbone interact. energy: -1.900 local terms energy: -69.444005 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -0.355 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -135.208161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.208161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.208161 (E_RNA) where: Base-Base interactions energy: -53.875 where: short stacking energy: -30.006 Base-Backbone interact. energy: 0.040 local terms energy: -81.372893 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -482.209924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.209924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.209924 (E_RNA) where: Base-Base interactions energy: -321.036 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.294 local terms energy: -160.879965 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -469.109103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.109103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.109103 (E_RNA) where: Base-Base interactions energy: -308.746 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.255 local terms energy: -160.108680 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -462.134649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.134649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.134649 (E_RNA) where: Base-Base interactions energy: -308.847 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.161 local terms energy: -153.126719 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -459.266718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.266718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.266718 (E_RNA) where: Base-Base interactions energy: -313.443 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.109 local terms energy: -145.714943 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -431.618381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.618381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.618381 (E_RNA) where: Base-Base interactions energy: -294.681 where: short stacking energy: -129.158 Base-Backbone interact. energy: -0.750 local terms energy: -136.187046 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -449.288418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.288418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.288418 (E_RNA) where: Base-Base interactions energy: -292.251 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.064 local terms energy: -156.973401 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -46.612 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: 207 Temperature: 1.200000 Total energy: -359.549516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.549516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.549516 (E_RNA) where: Base-Base interactions energy: -234.497 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.065 local terms energy: -124.987138 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -14.320 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: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -259.821406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.821406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.821406 (E_RNA) where: Base-Base interactions energy: -152.890 where: short stacking energy: -75.013 Base-Backbone interact. energy: -0.455 local terms energy: -106.475714 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -141.208949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.208949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.208949 (E_RNA) where: Base-Base interactions energy: -47.740 where: short stacking energy: -42.146 Base-Backbone interact. energy: -0.452 local terms energy: -93.017797 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -138.198312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.198312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.198312 (E_RNA) where: Base-Base interactions energy: -62.475 where: short stacking energy: -51.358 Base-Backbone interact. energy: 2.118 local terms energy: -77.841693 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -484.805863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.805863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.805863 (E_RNA) where: Base-Base interactions energy: -330.571 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.167 local terms energy: -154.067961 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -461.118695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.118695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.118695 (E_RNA) where: Base-Base interactions energy: -316.615 where: short stacking energy: -147.995 Base-Backbone interact. energy: 0.013 local terms energy: -144.516784 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -463.901045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.901045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.901045 (E_RNA) where: Base-Base interactions energy: -315.044 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.347 local terms energy: -148.510167 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -447.710771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.710771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.710771 (E_RNA) where: Base-Base interactions energy: -310.699 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.276 local terms energy: -136.735623 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -437.581140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581140 (E_RNA) where: Base-Base interactions energy: -301.715 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.014 local terms energy: -135.851875 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.891 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -406.999731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.999731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.999731 (E_RNA) where: Base-Base interactions energy: -268.419 where: short stacking energy: -124.485 Base-Backbone interact. energy: -0.182 local terms energy: -138.398893 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -378.570362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.570362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.570362 (E_RNA) where: Base-Base interactions energy: -257.230 where: short stacking energy: -112.190 Base-Backbone interact. energy: 0.364 local terms energy: -121.703673 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -27.677 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -268.663516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.663516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.663516 (E_RNA) where: Base-Base interactions energy: -173.711 where: short stacking energy: -75.340 Base-Backbone interact. energy: 0.449 local terms energy: -95.401514 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -9.265 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -146.792527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.792527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.792527 (E_RNA) where: Base-Base interactions energy: -60.833 where: short stacking energy: -40.180 Base-Backbone interact. energy: -1.046 local terms energy: -84.912980 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -123.398826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.398826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.398826 (E_RNA) where: Base-Base interactions energy: -38.377 where: short stacking energy: -37.698 Base-Backbone interact. energy: 0.024 local terms energy: -85.045976 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: 2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -486.348951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.348951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.348951 (E_RNA) where: Base-Base interactions energy: -323.845 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.169 local terms energy: -162.334390 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -475.108705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.108705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.108705 (E_RNA) where: Base-Base interactions energy: -311.756 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.084 local terms energy: -163.268677 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -42.909 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -457.546746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.546746 (E_RNA) where: Base-Base interactions energy: -309.453 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.085 local terms energy: -148.008857 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -43.499 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -461.506432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.506432 (E_RNA) where: Base-Base interactions energy: -312.306 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.006 local terms energy: -149.193514 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -449.131195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.131195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.131195 (E_RNA) where: Base-Base interactions energy: -299.995 where: short stacking energy: -133.364 Base-Backbone interact. energy: -0.239 local terms energy: -148.896803 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -423.127363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.127363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.127363 (E_RNA) where: Base-Base interactions energy: -292.344 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.240 local terms energy: -130.543162 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -35.718 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: 209 Temperature: 1.200000 Total energy: -346.806128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.806128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.806128 (E_RNA) where: Base-Base interactions energy: -228.162 where: short stacking energy: -95.499 Base-Backbone interact. energy: -1.030 local terms energy: -117.614051 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -30.806 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: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -279.818237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.818237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.818237 (E_RNA) where: Base-Base interactions energy: -181.227 where: short stacking energy: -79.848 Base-Backbone interact. energy: -0.308 local terms energy: -98.282901 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -144.637398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.637398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.637398 (E_RNA) where: Base-Base interactions energy: -70.700 where: short stacking energy: -47.322 Base-Backbone interact. energy: -0.332 local terms energy: -73.605993 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -149.799186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.799186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.799186 (E_RNA) where: Base-Base interactions energy: -67.921 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.555 local terms energy: -81.322998 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -488.910936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.910936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.910936 (E_RNA) where: Base-Base interactions energy: -323.642 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.992 local terms energy: -164.276881 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -46.352 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -475.962828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.962828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.962828 (E_RNA) where: Base-Base interactions energy: -315.285 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.023 local terms energy: -160.655183 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -46.834 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -462.569136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.569136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569136 (E_RNA) where: Base-Base interactions energy: -311.037 where: short stacking energy: -144.678 Base-Backbone interact. energy: 0.986 local terms energy: -152.517998 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -43.631 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -435.662351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.662351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.662351 (E_RNA) where: Base-Base interactions energy: -294.927 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.338 local terms energy: -140.397244 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -444.968292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.968292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.968292 (E_RNA) where: Base-Base interactions energy: -304.827 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.024 local terms energy: -140.117669 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -424.568674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.568674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568674 (E_RNA) where: Base-Base interactions energy: -288.081 where: short stacking energy: -138.759 Base-Backbone interact. energy: -0.029 local terms energy: -136.457947 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.337 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -345.485646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.485646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.485646 (E_RNA) where: Base-Base interactions energy: -224.642 where: short stacking energy: -105.357 Base-Backbone interact. energy: -0.472 local terms energy: -120.371816 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -287.364858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.364858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.364858 (E_RNA) where: Base-Base interactions energy: -193.625 where: short stacking energy: -82.305 Base-Backbone interact. energy: 0.032 local terms energy: -93.772243 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -151.198155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.198155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.198155 (E_RNA) where: Base-Base interactions energy: -58.707 where: short stacking energy: -46.732 Base-Backbone interact. energy: -0.460 local terms energy: -92.031053 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -161.966698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.966698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.966698 (E_RNA) where: Base-Base interactions energy: -78.802 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.157 local terms energy: -83.007574 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -481.217661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.217661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.217661 (E_RNA) where: Base-Base interactions energy: -320.252 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.911 local terms energy: -160.055233 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.782 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: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -463.773727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.773727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.773727 (E_RNA) where: Base-Base interactions energy: -317.371 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.114 local terms energy: -146.288862 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -463.850930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.850930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.850930 (E_RNA) where: Base-Base interactions energy: -309.545 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.491 local terms energy: -153.814476 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -43.768 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: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -444.039776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.039776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.039776 (E_RNA) where: Base-Base interactions energy: -304.090 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.294 local terms energy: -139.656042 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -426.141673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.141673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.141673 (E_RNA) where: Base-Base interactions energy: -290.003 where: short stacking energy: -128.592 Base-Backbone interact. energy: 0.276 local terms energy: -136.415236 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -423.429021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.429021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.429021 (E_RNA) where: Base-Base interactions energy: -291.753 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.037 local terms energy: -131.638603 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -369.432480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.432480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.432480 (E_RNA) where: Base-Base interactions energy: -252.517 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.075 local terms energy: -116.840456 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -31.682 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -283.042188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.042188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.042188 (E_RNA) where: Base-Base interactions energy: -182.555 where: short stacking energy: -85.876 Base-Backbone interact. energy: 0.332 local terms energy: -100.819728 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -160.036672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.036672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.036672 (E_RNA) where: Base-Base interactions energy: -58.533 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.841 local terms energy: -100.662290 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -144.136018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.136018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.136018 (E_RNA) where: Base-Base interactions energy: -48.754 where: short stacking energy: -44.766 Base-Backbone interact. energy: -1.384 local terms energy: -93.997516 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -481.581091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.581091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.581091 (E_RNA) where: Base-Base interactions energy: -323.632 where: short stacking energy: -149.902 Base-Backbone interact. energy: -1.436 local terms energy: -156.513238 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -17.551 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -467.667115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.667115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.667115 (E_RNA) where: Base-Base interactions energy: -312.204 where: short stacking energy: -144.608 Base-Backbone interact. energy: 0.931 local terms energy: -156.393637 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.303 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -455.066716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.066716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.066716 (E_RNA) where: Base-Base interactions energy: -309.547 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.068 local terms energy: -145.452502 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -446.124084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.124084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.124084 (E_RNA) where: Base-Base interactions energy: -309.270 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.016 local terms energy: -136.838649 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -444.693345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.693345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.693345 (E_RNA) where: Base-Base interactions energy: -303.210 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.026 local terms energy: -141.457110 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -418.861375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.861375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.861375 (E_RNA) where: Base-Base interactions energy: -279.474 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.237 local terms energy: -139.150602 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -376.203536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.203536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.203536 (E_RNA) where: Base-Base interactions energy: -261.048 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.101 local terms energy: -115.055131 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -15.470 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: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -294.942205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.942205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.942205 (E_RNA) where: Base-Base interactions energy: -187.181 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.269 local terms energy: -107.492098 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -134.305426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.305426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.305426 (E_RNA) where: Base-Base interactions energy: -36.368 where: short stacking energy: -36.368 Base-Backbone interact. energy: -0.502 local terms energy: -97.435074 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: 0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -140.050640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.050640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.050640 (E_RNA) where: Base-Base interactions energy: -60.691 where: short stacking energy: -54.343 Base-Backbone interact. energy: 1.009 local terms energy: -80.369111 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -488.288391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.288391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.288391 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.164 local terms energy: -160.988411 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -468.114302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.114302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.114302 (E_RNA) where: Base-Base interactions energy: -311.207 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.085 local terms energy: -156.821877 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -42.263 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: 213 Temperature: 1.000000 Total energy: -449.454387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.454387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.454387 (E_RNA) where: Base-Base interactions energy: -298.968 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.017 local terms energy: -150.469319 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -445.537938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.537938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.537938 (E_RNA) where: Base-Base interactions energy: -295.944 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.642 local terms energy: -148.952271 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -42.119 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -455.627496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.627496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.627496 (E_RNA) where: Base-Base interactions energy: -298.993 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.350 local terms energy: -156.284145 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -444.321677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.321677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.321677 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.027 local terms energy: -144.714658 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -370.168275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.168275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.168275 (E_RNA) where: Base-Base interactions energy: -256.446 where: short stacking energy: -107.181 Base-Backbone interact. energy: -0.355 local terms energy: -113.367040 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -26.193 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -318.455611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.455611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.455611 (E_RNA) where: Base-Base interactions energy: -198.228 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.306 local terms energy: -119.921224 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -141.629419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.629419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.629419 (E_RNA) where: Base-Base interactions energy: -54.498 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.245 local terms energy: -86.886423 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -10.198 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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -136.122492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.122492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.122492 (E_RNA) where: Base-Base interactions energy: -48.057 where: short stacking energy: -34.553 Base-Backbone interact. energy: -0.542 local terms energy: -87.523838 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: 6.276 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: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -494.820018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.820018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.820018 (E_RNA) where: Base-Base interactions energy: -327.907 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.758 local terms energy: -166.154852 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -21.415 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -469.038366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.038366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.038366 (E_RNA) where: Base-Base interactions energy: -317.607 where: short stacking energy: -147.556 Base-Backbone interact. energy: -1.100 local terms energy: -150.331636 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -450.705828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.705828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.705828 (E_RNA) where: Base-Base interactions energy: -308.150 where: short stacking energy: -143.875 Base-Backbone interact. energy: 0.164 local terms energy: -142.720189 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -440.401311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.401311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.401311 (E_RNA) where: Base-Base interactions energy: -303.862 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.061 local terms energy: -136.478709 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -437.778275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.778275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.778275 (E_RNA) where: Base-Base interactions energy: -295.801 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.104 local terms energy: -141.873987 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -36.900 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -425.481765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.481765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.481765 (E_RNA) where: Base-Base interactions energy: -286.446 where: short stacking energy: -129.772 Base-Backbone interact. energy: 0.024 local terms energy: -139.059759 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -368.535257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.535257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.535257 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -101.587 Base-Backbone interact. energy: 0.204 local terms energy: -120.892774 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -27.745 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -273.447673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.447673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.447673 (E_RNA) where: Base-Base interactions energy: -177.938 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.210 local terms energy: -95.300163 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -142.071022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.071022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.071022 (E_RNA) where: Base-Base interactions energy: -43.718 where: short stacking energy: -36.096 Base-Backbone interact. energy: 1.695 local terms energy: -100.048293 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -18.969 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -133.492721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.492721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.492721 (E_RNA) where: Base-Base interactions energy: -43.469 where: short stacking energy: -41.567 Base-Backbone interact. energy: 1.032 local terms energy: -91.056294 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -11.398 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -464.499510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.499510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.499510 (E_RNA) where: Base-Base interactions energy: -310.122 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.291 local terms energy: -154.086065 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -474.780981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.780981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.780981 (E_RNA) where: Base-Base interactions energy: -323.495 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.643 local terms energy: -150.643035 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -46.493 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -457.209555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.209555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.209555 (E_RNA) where: Base-Base interactions energy: -307.232 where: short stacking energy: -140.761 Base-Backbone interact. energy: -0.058 local terms energy: -149.919946 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -445.012237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.012237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.012237 (E_RNA) where: Base-Base interactions energy: -303.842 where: short stacking energy: -133.198 Base-Backbone interact. energy: -0.566 local terms energy: -140.605074 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -432.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.122020 (E_RNA) where: Base-Base interactions energy: -281.567 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.075 local terms energy: -150.480133 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -429.498204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.498204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.498204 (E_RNA) where: Base-Base interactions energy: -289.870 where: short stacking energy: -134.323 Base-Backbone interact. energy: -0.404 local terms energy: -139.224270 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -370.687967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.687967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.687967 (E_RNA) where: Base-Base interactions energy: -251.234 where: short stacking energy: -111.005 Base-Backbone interact. energy: -0.198 local terms energy: -119.255764 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -29.744 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: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -283.408843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.408843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.408843 (E_RNA) where: Base-Base interactions energy: -179.060 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.111 local terms energy: -104.238308 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -144.479359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.479359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.479359 (E_RNA) where: Base-Base interactions energy: -59.973 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.794 local terms energy: -83.712199 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -0.958 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -138.579233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.579233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.579233 (E_RNA) where: Base-Base interactions energy: -60.669 where: short stacking energy: -38.754 Base-Backbone interact. energy: -1.702 local terms energy: -76.209103 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: 5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -468.614260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.614260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.614260 (E_RNA) where: Base-Base interactions energy: -319.431 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.068 local terms energy: -149.114702 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -42.849 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -469.704070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.704070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.704070 (E_RNA) where: Base-Base interactions energy: -313.218 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.175 local terms energy: -156.310513 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -459.809702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809702 (E_RNA) where: Base-Base interactions energy: -319.604 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.204 local terms energy: -140.002483 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -15.504 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -427.501247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.501247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.501247 (E_RNA) where: Base-Base interactions energy: -291.071 where: short stacking energy: -130.743 Base-Backbone interact. energy: -0.438 local terms energy: -135.992587 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -434.152330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.152330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.152330 (E_RNA) where: Base-Base interactions energy: -296.657 where: short stacking energy: -128.888 Base-Backbone interact. energy: -0.033 local terms energy: -137.462747 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -411.743900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.743900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.743900 (E_RNA) where: Base-Base interactions energy: -278.294 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.118 local terms energy: -133.332206 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -384.036505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.036505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.036505 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.219 local terms energy: -114.898002 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -290.975265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.975265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.975265 (E_RNA) where: Base-Base interactions energy: -175.271 where: short stacking energy: -81.176 Base-Backbone interact. energy: -1.086 local terms energy: -114.618814 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -18.838 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -152.602333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.602333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.602333 (E_RNA) where: Base-Base interactions energy: -66.314 where: short stacking energy: -41.965 Base-Backbone interact. energy: 0.728 local terms energy: -87.015855 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -145.468239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.468239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.468239 (E_RNA) where: Base-Base interactions energy: -64.862 where: short stacking energy: -43.702 Base-Backbone interact. energy: 0.036 local terms energy: -80.643172 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -472.020413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.020413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.020413 (E_RNA) where: Base-Base interactions energy: -322.817 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.144 local terms energy: -149.058904 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -23.471 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -471.560181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.560181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.560181 (E_RNA) where: Base-Base interactions energy: -316.614 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.076 local terms energy: -154.870328 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -467.154493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.154493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.154493 (E_RNA) where: Base-Base interactions energy: -310.199 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.616 local terms energy: -156.340173 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -452.466690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.466690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.466690 (E_RNA) where: Base-Base interactions energy: -317.373 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.561 local terms energy: -134.532020 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -36.136 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -436.690752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.690752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.690752 (E_RNA) where: Base-Base interactions energy: -291.297 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.046 local terms energy: -145.347471 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -428.668185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.668185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.668185 (E_RNA) where: Base-Base interactions energy: -293.644 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.090 local terms energy: -134.933864 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -33.596 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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -361.048735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.048735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.048735 (E_RNA) where: Base-Base interactions energy: -247.569 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.007 local terms energy: -113.472440 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -24.815 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -282.270816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.270816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.270816 (E_RNA) where: Base-Base interactions energy: -173.246 where: short stacking energy: -78.515 Base-Backbone interact. energy: -0.125 local terms energy: -108.900441 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -19.594 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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -140.775095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.775095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.775095 (E_RNA) where: Base-Base interactions energy: -41.463 where: short stacking energy: -38.572 Base-Backbone interact. energy: -0.059 local terms energy: -99.253225 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -131.409936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.409936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.409936 (E_RNA) where: Base-Base interactions energy: -45.337 where: short stacking energy: -44.312 Base-Backbone interact. energy: -0.442 local terms energy: -85.631558 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -481.972129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.972129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.972129 (E_RNA) where: Base-Base interactions energy: -325.967 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.469 local terms energy: -155.535358 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -461.704181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.704181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.704181 (E_RNA) where: Base-Base interactions energy: -313.408 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.189 local terms energy: -148.106950 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -473.640248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.640248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.640248 (E_RNA) where: Base-Base interactions energy: -321.642 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.334 local terms energy: -151.664829 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -458.469507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.469507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.469507 (E_RNA) where: Base-Base interactions energy: -317.867 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.910 local terms energy: -139.692484 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -44.494 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -430.578985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.578985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.578985 (E_RNA) where: Base-Base interactions energy: -295.021 where: short stacking energy: -128.531 Base-Backbone interact. energy: -0.055 local terms energy: -135.503152 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -36.141 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -423.188175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.188175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.188175 (E_RNA) where: Base-Base interactions energy: -287.239 where: short stacking energy: -127.370 Base-Backbone interact. energy: -0.267 local terms energy: -135.682431 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -347.085454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.085454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.085454 (E_RNA) where: Base-Base interactions energy: -228.575 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.931 local terms energy: -117.578814 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -22.518 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -298.010933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.010933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010933 (E_RNA) where: Base-Base interactions energy: -182.012 where: short stacking energy: -81.904 Base-Backbone interact. energy: 0.257 local terms energy: -116.255718 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -23.182 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -154.026371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.026371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.026371 (E_RNA) where: Base-Base interactions energy: -64.452 where: short stacking energy: -39.405 Base-Backbone interact. energy: -0.563 local terms energy: -89.011208 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -138.023134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.023134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.023134 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -50.605 Base-Backbone interact. energy: -0.356 local terms energy: -77.392671 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -495.795445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795445 (E_RNA) where: Base-Base interactions energy: -331.236 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.027 local terms energy: -164.532619 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -467.975594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.975594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.975594 (E_RNA) where: Base-Base interactions energy: -316.718 where: short stacking energy: -150.524 Base-Backbone interact. energy: 0.648 local terms energy: -151.905863 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -471.872622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.872622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.872622 (E_RNA) where: Base-Base interactions energy: -329.250 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.003 local terms energy: -142.619325 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -446.566099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.566099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.566099 (E_RNA) where: Base-Base interactions energy: -298.157 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.442 local terms energy: -147.967413 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -452.947869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.947869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.947869 (E_RNA) where: Base-Base interactions energy: -306.228 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.141 local terms energy: -146.578663 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -42.035 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -413.203960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.203960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.203960 (E_RNA) where: Base-Base interactions energy: -286.055 where: short stacking energy: -113.454 Base-Backbone interact. energy: -0.853 local terms energy: -126.295943 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -29.755 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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -350.157026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.157026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.157026 (E_RNA) where: Base-Base interactions energy: -232.957 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.324 local terms energy: -116.875284 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -310.958409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.958409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.958409 (E_RNA) where: Base-Base interactions energy: -201.929 where: short stacking energy: -94.735 Base-Backbone interact. energy: 1.109 local terms energy: -110.138142 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -131.879666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.879666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.879666 (E_RNA) where: Base-Base interactions energy: -61.568 where: short stacking energy: -50.299 Base-Backbone interact. energy: -0.339 local terms energy: -69.973336 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: 1.539 tors. eta vs tors. theta energy: -0.704 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: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -125.556279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.556279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.556279 (E_RNA) where: Base-Base interactions energy: -43.249 where: short stacking energy: -43.199 Base-Backbone interact. energy: -0.431 local terms energy: -81.876436 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -478.037779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.037779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.037779 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.601 local terms energy: -156.640729 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -455.144518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.144518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.144518 (E_RNA) where: Base-Base interactions energy: -305.346 where: short stacking energy: -136.500 Base-Backbone interact. energy: -0.191 local terms energy: -149.606855 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -468.096500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.096500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.096500 (E_RNA) where: Base-Base interactions energy: -317.630 where: short stacking energy: -140.590 Base-Backbone interact. energy: 0.592 local terms energy: -151.057730 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -437.885823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.885823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.885823 (E_RNA) where: Base-Base interactions energy: -298.371 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.181 local terms energy: -139.334188 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -439.719057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.719057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.719057 (E_RNA) where: Base-Base interactions energy: -306.028 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.277 local terms energy: -133.414167 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -433.029326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.029326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.029326 (E_RNA) where: Base-Base interactions energy: -291.542 where: short stacking energy: -127.879 Base-Backbone interact. energy: 0.853 local terms energy: -142.340292 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -361.895727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.895727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.895727 (E_RNA) where: Base-Base interactions energy: -249.871 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.712 local terms energy: -111.312113 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -28.016 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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -308.219532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.219532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.219532 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -86.985 Base-Backbone interact. energy: -1.119 local terms energy: -111.652786 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -155.935793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.935793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.935793 (E_RNA) where: Base-Base interactions energy: -56.252 where: short stacking energy: -32.779 Base-Backbone interact. energy: -0.676 local terms energy: -99.008122 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -150.528650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.528650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.528650 (E_RNA) where: Base-Base interactions energy: -67.866 where: short stacking energy: -37.365 Base-Backbone interact. energy: -0.395 local terms energy: -82.267721 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -489.107208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.107208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.107208 (E_RNA) where: Base-Base interactions energy: -334.592 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.004 local terms energy: -154.511114 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -469.258023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.258023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.258023 (E_RNA) where: Base-Base interactions energy: -314.753 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.335 local terms energy: -154.169807 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -41.037 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -458.275867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.275867 (E_RNA) where: Base-Base interactions energy: -304.796 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.065 local terms energy: -153.414701 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -44.727 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -447.284563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.284563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.284563 (E_RNA) where: Base-Base interactions energy: -296.758 where: short stacking energy: -142.120 Base-Backbone interact. energy: -0.110 local terms energy: -150.416401 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -445.949788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.949788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.949788 (E_RNA) where: Base-Base interactions energy: -302.704 where: short stacking energy: -131.399 Base-Backbone interact. energy: -0.011 local terms energy: -143.235082 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -425.214064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.214064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.214064 (E_RNA) where: Base-Base interactions energy: -286.790 where: short stacking energy: -132.412 Base-Backbone interact. energy: -0.136 local terms energy: -138.287179 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -349.864163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.864163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.864163 (E_RNA) where: Base-Base interactions energy: -226.472 where: short stacking energy: -101.595 Base-Backbone interact. energy: -0.205 local terms energy: -123.186887 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -21.898 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -300.856113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.856113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.856113 (E_RNA) where: Base-Base interactions energy: -191.644 where: short stacking energy: -84.861 Base-Backbone interact. energy: -0.543 local terms energy: -108.668787 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -20.621 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -147.775899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.775899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.775899 (E_RNA) where: Base-Base interactions energy: -64.810 where: short stacking energy: -49.497 Base-Backbone interact. energy: -0.428 local terms energy: -82.537949 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -127.566288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.566288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.566288 (E_RNA) where: Base-Base interactions energy: -28.798 where: short stacking energy: -22.583 Base-Backbone interact. energy: -1.064 local terms energy: -97.703396 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -479.307602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.307602 (E_RNA) where: Base-Base interactions energy: -324.676 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.943 local terms energy: -153.688667 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -482.147569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.147569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.147569 (E_RNA) where: Base-Base interactions energy: -327.715 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.323 local terms energy: -154.108949 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -467.476907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.476907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.476907 (E_RNA) where: Base-Base interactions energy: -316.208 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.055 local terms energy: -151.214039 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -45.119 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: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -442.793886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.793886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.793886 (E_RNA) where: Base-Base interactions energy: -303.391 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.097 local terms energy: -139.305823 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -421.139622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.139622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.139622 (E_RNA) where: Base-Base interactions energy: -287.214 where: short stacking energy: -121.738 Base-Backbone interact. energy: -0.898 local terms energy: -133.027868 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -34.601 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -449.999805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.999805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.999805 (E_RNA) where: Base-Base interactions energy: -300.283 where: short stacking energy: -137.507 Base-Backbone interact. energy: 0.429 local terms energy: -150.145695 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -40.923 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -370.680151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.680151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.680151 (E_RNA) where: Base-Base interactions energy: -245.445 where: short stacking energy: -104.973 Base-Backbone interact. energy: 0.212 local terms energy: -125.446980 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -9.262 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: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -278.888884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.888884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.888884 (E_RNA) where: Base-Base interactions energy: -182.315 where: short stacking energy: -86.472 Base-Backbone interact. energy: 0.703 local terms energy: -97.276685 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -157.447179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.447179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.447179 (E_RNA) where: Base-Base interactions energy: -54.489 where: short stacking energy: -53.530 Base-Backbone interact. energy: -0.682 local terms energy: -102.275993 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -131.250172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.250172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.250172 (E_RNA) where: Base-Base interactions energy: -53.016 where: short stacking energy: -49.197 Base-Backbone interact. energy: -0.462 local terms energy: -77.772536 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -475.988106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.988106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.988106 (E_RNA) where: Base-Base interactions energy: -322.527 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.119 local terms energy: -153.342477 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -42.275 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -466.733378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.733378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.733378 (E_RNA) where: Base-Base interactions energy: -316.336 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.211 local terms energy: -150.186341 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -456.080948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.080948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.080948 (E_RNA) where: Base-Base interactions energy: -311.723 where: short stacking energy: -141.632 Base-Backbone interact. energy: -0.058 local terms energy: -144.299683 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -38.013 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -449.349053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.349053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.349053 (E_RNA) where: Base-Base interactions energy: -308.423 where: short stacking energy: -121.423 Base-Backbone interact. energy: -0.660 local terms energy: -140.266399 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -438.244680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.244680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.244680 (E_RNA) where: Base-Base interactions energy: -307.232 where: short stacking energy: -137.141 Base-Backbone interact. energy: -0.037 local terms energy: -130.975937 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -427.927260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.927260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.927260 (E_RNA) where: Base-Base interactions energy: -284.844 where: short stacking energy: -122.017 Base-Backbone interact. energy: -1.362 local terms energy: -141.721049 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -353.060668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.060668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.060668 (E_RNA) where: Base-Base interactions energy: -240.059 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.410 local terms energy: -112.591760 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -253.909030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.909030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.909030 (E_RNA) where: Base-Base interactions energy: -142.419 where: short stacking energy: -84.904 Base-Backbone interact. energy: -0.194 local terms energy: -111.296421 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -15.885 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -136.467161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.467161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.467161 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -42.360 Base-Backbone interact. energy: 0.133 local terms energy: -90.026455 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -129.022177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.022177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.022177 (E_RNA) where: Base-Base interactions energy: -47.843 where: short stacking energy: -44.156 Base-Backbone interact. energy: -0.366 local terms energy: -80.813585 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -470.979913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.979913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.979913 (E_RNA) where: Base-Base interactions energy: -318.268 where: short stacking energy: -133.904 Base-Backbone interact. energy: -1.680 local terms energy: -151.031409 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -26.390 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: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -470.052241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.052241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.052241 (E_RNA) where: Base-Base interactions energy: -324.554 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.330 local terms energy: -145.167753 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -464.365174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.365174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.365174 (E_RNA) where: Base-Base interactions energy: -320.543 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.513 local terms energy: -143.309086 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -451.336322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.336322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.336322 (E_RNA) where: Base-Base interactions energy: -308.174 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.156 local terms energy: -143.005881 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -35.860 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: 224 Temperature: 1.100000 Total energy: -435.780768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.780768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.780768 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -130.334 Base-Backbone interact. energy: 0.217 local terms energy: -137.646576 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -431.929217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.929217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.929217 (E_RNA) where: Base-Base interactions energy: -288.319 where: short stacking energy: -129.145 Base-Backbone interact. energy: 0.587 local terms energy: -144.197282 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -41.739 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: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -277.559309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.559309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.559309 (E_RNA) where: Base-Base interactions energy: -170.898 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.330 local terms energy: -106.331472 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -16.070 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -260.782949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.782949 (E_RNA) where: Base-Base interactions energy: -168.572 where: short stacking energy: -82.411 Base-Backbone interact. energy: 1.312 local terms energy: -93.522881 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -162.048506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.048506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.048506 (E_RNA) where: Base-Base interactions energy: -77.559 where: short stacking energy: -67.307 Base-Backbone interact. energy: -0.410 local terms energy: -84.079298 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -127.526588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.526588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.526588 (E_RNA) where: Base-Base interactions energy: -40.389 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.265 local terms energy: -86.872760 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -14.070 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: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -475.030730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.030730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.030730 (E_RNA) where: Base-Base interactions energy: -320.506 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.511 local terms energy: -154.013375 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -45.236 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -468.123788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.123788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.123788 (E_RNA) where: Base-Base interactions energy: -313.014 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.307 local terms energy: -154.802812 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -42.080 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -457.655765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.655765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.655765 (E_RNA) where: Base-Base interactions energy: -309.990 where: short stacking energy: -144.907 Base-Backbone interact. energy: -1.151 local terms energy: -146.515085 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -42.666 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -441.253005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.253005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.253005 (E_RNA) where: Base-Base interactions energy: -304.017 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.127 local terms energy: -137.108495 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.232 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -438.090485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.090485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.090485 (E_RNA) where: Base-Base interactions energy: -302.166 where: short stacking energy: -136.610 Base-Backbone interact. energy: 1.616 local terms energy: -137.540766 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -426.220982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.220982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.220982 (E_RNA) where: Base-Base interactions energy: -292.309 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.596 local terms energy: -133.316506 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -38.578 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -278.765493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.765493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.765493 (E_RNA) where: Base-Base interactions energy: -166.540 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.908 local terms energy: -111.317572 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -25.919 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -261.108897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.108897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.108897 (E_RNA) where: Base-Base interactions energy: -152.212 where: short stacking energy: -87.041 Base-Backbone interact. energy: 1.135 local terms energy: -110.031286 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -161.300880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.300880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.300880 (E_RNA) where: Base-Base interactions energy: -57.276 where: short stacking energy: -53.727 Base-Backbone interact. energy: -1.568 local terms energy: -102.456462 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -152.151006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.151006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.151006 (E_RNA) where: Base-Base interactions energy: -60.359 where: short stacking energy: -59.863 Base-Backbone interact. energy: 0.114 local terms energy: -91.905416 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -12.526 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: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -474.720135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.720135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.720135 (E_RNA) where: Base-Base interactions energy: -318.010 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.996 local terms energy: -155.714534 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -456.682731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.682731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.682731 (E_RNA) where: Base-Base interactions energy: -305.525 where: short stacking energy: -134.288 Base-Backbone interact. energy: 1.047 local terms energy: -152.204113 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -39.733 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -455.851685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.851685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.851685 (E_RNA) where: Base-Base interactions energy: -302.197 where: short stacking energy: -143.677 Base-Backbone interact. energy: 1.108 local terms energy: -154.762587 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -456.157993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.157993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.157993 (E_RNA) where: Base-Base interactions energy: -311.777 where: short stacking energy: -141.578 Base-Backbone interact. energy: -0.057 local terms energy: -144.323562 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.801 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -441.289165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.289165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289165 (E_RNA) where: Base-Base interactions energy: -291.607 where: short stacking energy: -126.573 Base-Backbone interact. energy: -0.940 local terms energy: -148.742488 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -418.203793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.203793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.203793 (E_RNA) where: Base-Base interactions energy: -281.310 where: short stacking energy: -121.870 Base-Backbone interact. energy: 0.178 local terms energy: -137.072362 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -310.454731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.454731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.454731 (E_RNA) where: Base-Base interactions energy: -192.920 where: short stacking energy: -101.266 Base-Backbone interact. energy: -0.108 local terms energy: -117.427141 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -30.611 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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -232.068851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.068851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.068851 (E_RNA) where: Base-Base interactions energy: -128.775 where: short stacking energy: -63.808 Base-Backbone interact. energy: -0.835 local terms energy: -102.459146 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -152.805489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.805489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.805489 (E_RNA) where: Base-Base interactions energy: -72.381 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.271 local terms energy: -80.152988 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -10.181 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -132.862893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.862893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.862893 (E_RNA) where: Base-Base interactions energy: -52.843 where: short stacking energy: -39.880 Base-Backbone interact. energy: 2.088 local terms energy: -82.108659 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: 3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -477.845183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.845183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.845183 (E_RNA) where: Base-Base interactions energy: -326.215 where: short stacking energy: -150.487 Base-Backbone interact. energy: 0.002 local terms energy: -151.632465 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -462.834711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.834711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.834711 (E_RNA) where: Base-Base interactions energy: -312.572 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.147 local terms energy: -150.115525 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -460.857818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.857818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.857818 (E_RNA) where: Base-Base interactions energy: -309.860 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.112 local terms energy: -150.885615 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.739 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -449.824093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.824093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.824093 (E_RNA) where: Base-Base interactions energy: -299.950 where: short stacking energy: -139.251 Base-Backbone interact. energy: -0.006 local terms energy: -149.868082 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -434.421249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.421249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.421249 (E_RNA) where: Base-Base interactions energy: -293.288 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.093 local terms energy: -141.039978 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -425.305246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.305246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.305246 (E_RNA) where: Base-Base interactions energy: -290.020 where: short stacking energy: -132.321 Base-Backbone interact. energy: -0.340 local terms energy: -134.944871 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.036 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -288.985155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.985155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.985155 (E_RNA) where: Base-Base interactions energy: -176.273 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.212 local terms energy: -112.500664 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -243.511492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.511492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.511492 (E_RNA) where: Base-Base interactions energy: -138.048 where: short stacking energy: -83.836 Base-Backbone interact. energy: 2.349 local terms energy: -107.811901 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -138.508774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.508774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.508774 (E_RNA) where: Base-Base interactions energy: -43.895 where: short stacking energy: -35.414 Base-Backbone interact. energy: -0.285 local terms energy: -94.328740 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -132.442280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.442280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.442280 (E_RNA) where: Base-Base interactions energy: -47.766 where: short stacking energy: -40.016 Base-Backbone interact. energy: 0.185 local terms energy: -84.861362 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -471.266389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.266389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.266389 (E_RNA) where: Base-Base interactions energy: -313.630 where: short stacking energy: -139.777 Base-Backbone interact. energy: 0.920 local terms energy: -158.556428 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.371 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -448.292198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.292198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.292198 (E_RNA) where: Base-Base interactions energy: -300.658 where: short stacking energy: -133.592 Base-Backbone interact. energy: 0.158 local terms energy: -147.792593 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -35.932 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -463.336614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.336614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.336614 (E_RNA) where: Base-Base interactions energy: -307.092 where: short stacking energy: -135.639 Base-Backbone interact. energy: -0.135 local terms energy: -156.109240 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -462.516607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.516607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.516607 (E_RNA) where: Base-Base interactions energy: -308.364 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.042 local terms energy: -154.110863 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -44.528 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -447.015544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.015544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.015544 (E_RNA) where: Base-Base interactions energy: -307.890 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.074 local terms energy: -139.051612 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -420.796887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.796887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.796887 (E_RNA) where: Base-Base interactions energy: -287.771 where: short stacking energy: -129.530 Base-Backbone interact. energy: -0.078 local terms energy: -132.947892 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -248.269319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.269319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.269319 (E_RNA) where: Base-Base interactions energy: -129.716 where: short stacking energy: -73.236 Base-Backbone interact. energy: 0.386 local terms energy: -118.939687 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -20.917 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -320.820838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.820838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.820838 (E_RNA) where: Base-Base interactions energy: -185.350 where: short stacking energy: -82.712 Base-Backbone interact. energy: -0.305 local terms energy: -135.165860 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -139.101897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.101897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.101897 (E_RNA) where: Base-Base interactions energy: -51.248 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.248 local terms energy: -87.605881 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -135.586246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.586246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.586246 (E_RNA) where: Base-Base interactions energy: -41.990 where: short stacking energy: -41.085 Base-Backbone interact. energy: -1.156 local terms energy: -92.440744 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: 4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -472.723681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.723681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.723681 (E_RNA) where: Base-Base interactions energy: -318.456 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.669 local terms energy: -153.598780 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -45.559 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -457.208426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.208426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.208426 (E_RNA) where: Base-Base interactions energy: -306.229 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.001 local terms energy: -150.978674 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -446.418990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.418990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.418990 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.360 local terms energy: -139.128067 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -36.209 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -456.220461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.220461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.220461 (E_RNA) where: Base-Base interactions energy: -309.166 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.153 local terms energy: -146.901619 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -46.918 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -439.587425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.587425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.587425 (E_RNA) where: Base-Base interactions energy: -294.682 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.089 local terms energy: -144.816236 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -436.154305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.154305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.154305 (E_RNA) where: Base-Base interactions energy: -297.845 where: short stacking energy: -128.763 Base-Backbone interact. energy: 0.256 local terms energy: -138.564877 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -246.136856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.136856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.136856 (E_RNA) where: Base-Base interactions energy: -141.166 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.101 local terms energy: -104.870469 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.462 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -291.278320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.278320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.278320 (E_RNA) where: Base-Base interactions energy: -173.184 where: short stacking energy: -79.588 Base-Backbone interact. energy: -0.409 local terms energy: -117.684842 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -21.770 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: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -144.828319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.828319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.828319 (E_RNA) where: Base-Base interactions energy: -58.953 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.679 local terms energy: -85.196398 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -130.017287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.017287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.017287 (E_RNA) where: Base-Base interactions energy: -54.176 where: short stacking energy: -39.666 Base-Backbone interact. energy: -1.029 local terms energy: -74.812425 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -464.887928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.887928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887928 (E_RNA) where: Base-Base interactions energy: -301.433 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.415 local terms energy: -163.039867 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -40.814 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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -468.211883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.211883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.211883 (E_RNA) where: Base-Base interactions energy: -312.267 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.016 local terms energy: -155.928185 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -44.394 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -464.944664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.944664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.944664 (E_RNA) where: Base-Base interactions energy: -315.137 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.156 local terms energy: -149.652052 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -44.388 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -439.202310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.202310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.202310 (E_RNA) where: Base-Base interactions energy: -305.977 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.671 local terms energy: -132.554488 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -36.668 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -428.447171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.447171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.447171 (E_RNA) where: Base-Base interactions energy: -280.995 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.008 local terms energy: -147.444392 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.234 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -435.526980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.526980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.526980 (E_RNA) where: Base-Base interactions energy: -291.127 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.108 local terms energy: -144.291340 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -37.581 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -329.023291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.023291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.023291 (E_RNA) where: Base-Base interactions energy: -206.776 where: short stacking energy: -111.279 Base-Backbone interact. energy: -0.126 local terms energy: -122.121416 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -250.972374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.972374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.972374 (E_RNA) where: Base-Base interactions energy: -156.219 where: short stacking energy: -63.303 Base-Backbone interact. energy: -0.365 local terms energy: -94.387971 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -12.815 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -132.360025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.360025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.360025 (E_RNA) where: Base-Base interactions energy: -43.324 where: short stacking energy: -34.856 Base-Backbone interact. energy: -0.780 local terms energy: -88.256239 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -0.502 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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -134.226370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.226370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.226370 (E_RNA) where: Base-Base interactions energy: -53.243 where: short stacking energy: -40.607 Base-Backbone interact. energy: 0.369 local terms energy: -81.353098 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -12.729 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -485.160430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.160430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.160430 (E_RNA) where: Base-Base interactions energy: -322.365 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.930 local terms energy: -161.864803 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -46.559 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -473.172487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.172487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.172487 (E_RNA) where: Base-Base interactions energy: -313.786 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.011 local terms energy: -159.375122 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -45.225 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -460.292367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.292367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.292367 (E_RNA) where: Base-Base interactions energy: -316.067 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.596 local terms energy: -143.628567 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -45.715 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -438.251232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.251232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.251232 (E_RNA) where: Base-Base interactions energy: -302.199 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.109 local terms energy: -135.943127 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -432.778707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.778707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.778707 (E_RNA) where: Base-Base interactions energy: -293.082 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.064 local terms energy: -139.632784 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -431.482616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.482616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.482616 (E_RNA) where: Base-Base interactions energy: -305.291 where: short stacking energy: -141.523 Base-Backbone interact. energy: -1.295 local terms energy: -124.896452 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -293.484893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.484893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.484893 (E_RNA) where: Base-Base interactions energy: -181.024 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.192 local terms energy: -112.268888 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -18.004 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -304.215609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.215609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.215609 (E_RNA) where: Base-Base interactions energy: -198.902 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.265 local terms energy: -105.048376 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -147.950817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.950817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.950817 (E_RNA) where: Base-Base interactions energy: -68.949 where: short stacking energy: -32.165 Base-Backbone interact. energy: 0.430 local terms energy: -79.432275 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -137.766138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.766138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.766138 (E_RNA) where: Base-Base interactions energy: -50.242 where: short stacking energy: -38.423 Base-Backbone interact. energy: 0.127 local terms energy: -87.651578 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -484.367227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.367227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.367227 (E_RNA) where: Base-Base interactions energy: -334.794 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.087 local terms energy: -149.486248 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -459.522417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.522417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.522417 (E_RNA) where: Base-Base interactions energy: -310.492 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.002 local terms energy: -149.028522 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -455.687340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.687340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.687340 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.922 local terms energy: -148.267168 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -36.918 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -460.589540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.589540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.589540 (E_RNA) where: Base-Base interactions energy: -307.113 where: short stacking energy: -142.554 Base-Backbone interact. energy: 1.645 local terms energy: -155.121811 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -431.000219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.000219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.000219 (E_RNA) where: Base-Base interactions energy: -288.557 where: short stacking energy: -127.105 Base-Backbone interact. energy: -0.180 local terms energy: -142.263347 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -434.506163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.506163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.506163 (E_RNA) where: Base-Base interactions energy: -289.858 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.118 local terms energy: -144.530122 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -42.102 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -318.395672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.395672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.395672 (E_RNA) where: Base-Base interactions energy: -202.593 where: short stacking energy: -109.421 Base-Backbone interact. energy: -0.037 local terms energy: -115.765222 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -33.901 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -271.366120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.366120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.366120 (E_RNA) where: Base-Base interactions energy: -166.345 where: short stacking energy: -83.644 Base-Backbone interact. energy: -0.207 local terms energy: -104.814962 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -21.257 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -150.504093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.504093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.504093 (E_RNA) where: Base-Base interactions energy: -49.466 where: short stacking energy: -48.367 Base-Backbone interact. energy: -0.255 local terms energy: -100.783091 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -139.506155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.506155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.506155 (E_RNA) where: Base-Base interactions energy: -50.049 where: short stacking energy: -50.449 Base-Backbone interact. energy: -0.082 local terms energy: -89.374498 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -486.302491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.302491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302491 (E_RNA) where: Base-Base interactions energy: -325.420 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.002 local terms energy: -160.881089 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -43.966 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -474.107373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.107373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.107373 (E_RNA) where: Base-Base interactions energy: -327.122 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.623 local terms energy: -146.362806 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -461.483066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.483066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.483066 (E_RNA) where: Base-Base interactions energy: -314.954 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.020 local terms energy: -146.508884 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -452.413971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.413971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.413971 (E_RNA) where: Base-Base interactions energy: -302.919 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.037 local terms energy: -149.457999 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -437.851713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.851713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.851713 (E_RNA) where: Base-Base interactions energy: -294.004 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.293 local terms energy: -143.554684 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -428.268580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.268580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.268580 (E_RNA) where: Base-Base interactions energy: -299.439 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.083 local terms energy: -128.746952 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -39.009 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: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -296.548385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.548385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.548385 (E_RNA) where: Base-Base interactions energy: -180.014 where: short stacking energy: -89.544 Base-Backbone interact. energy: -1.566 local terms energy: -114.968457 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -266.297532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.297532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.297532 (E_RNA) where: Base-Base interactions energy: -147.177 where: short stacking energy: -75.663 Base-Backbone interact. energy: -1.270 local terms energy: -117.850725 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -15.152 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -143.689084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.689084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.689084 (E_RNA) where: Base-Base interactions energy: -64.170 where: short stacking energy: -47.730 Base-Backbone interact. energy: 0.369 local terms energy: -79.888846 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -2.781 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -149.711323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.711323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.711323 (E_RNA) where: Base-Base interactions energy: -65.110 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.094 local terms energy: -84.506423 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -7.224 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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -487.286900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.286900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.286900 (E_RNA) where: Base-Base interactions energy: -324.737 where: short stacking energy: -157.143 Base-Backbone interact. energy: 0.337 local terms energy: -162.886557 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -462.227914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.227914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.227914 (E_RNA) where: Base-Base interactions energy: -315.687 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.406 local terms energy: -146.134912 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -42.938 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -453.941512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.941512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.941512 (E_RNA) where: Base-Base interactions energy: -314.662 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.294 local terms energy: -138.986007 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -446.600259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.600259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.600259 (E_RNA) where: Base-Base interactions energy: -298.188 where: short stacking energy: -136.111 Base-Backbone interact. energy: -1.364 local terms energy: -147.047855 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -44.854 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -429.539232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.539232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.539232 (E_RNA) where: Base-Base interactions energy: -292.163 where: short stacking energy: -130.237 Base-Backbone interact. energy: 0.700 local terms energy: -138.076586 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -440.141463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.141463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.141463 (E_RNA) where: Base-Base interactions energy: -296.640 where: short stacking energy: -131.612 Base-Backbone interact. energy: -0.413 local terms energy: -143.088845 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -286.227288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.227288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.227288 (E_RNA) where: Base-Base interactions energy: -178.713 where: short stacking energy: -87.618 Base-Backbone interact. energy: 0.346 local terms energy: -107.860063 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -247.071943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.071943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.071943 (E_RNA) where: Base-Base interactions energy: -136.441 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.289 local terms energy: -110.341817 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -20.484 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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -138.208518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.208518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.208518 (E_RNA) where: Base-Base interactions energy: -60.225 where: short stacking energy: -39.911 Base-Backbone interact. energy: -0.600 local terms energy: -77.383892 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: 6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -126.615844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.615844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.615844 (E_RNA) where: Base-Base interactions energy: -40.387 where: short stacking energy: -36.259 Base-Backbone interact. energy: 0.031 local terms energy: -86.259196 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -490.395468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.395468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.395468 (E_RNA) where: Base-Base interactions energy: -332.793 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.459 local terms energy: -157.143854 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -467.780409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.780409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.780409 (E_RNA) where: Base-Base interactions energy: -314.015 where: short stacking energy: -149.837 Base-Backbone interact. energy: -1.198 local terms energy: -152.567972 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -461.967789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.967789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.967789 (E_RNA) where: Base-Base interactions energy: -312.721 where: short stacking energy: -138.417 Base-Backbone interact. energy: 0.208 local terms energy: -149.454643 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -449.253467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.253467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253467 (E_RNA) where: Base-Base interactions energy: -298.320 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.034 local terms energy: -150.899629 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -434.083096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.083096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.083096 (E_RNA) where: Base-Base interactions energy: -291.797 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.029 local terms energy: -142.257518 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -38.054 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -425.399828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.399828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.399828 (E_RNA) where: Base-Base interactions energy: -295.765 where: short stacking energy: -134.278 Base-Backbone interact. energy: -0.161 local terms energy: -129.473278 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -11.587 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: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -314.016585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.016585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.016585 (E_RNA) where: Base-Base interactions energy: -187.149 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.984 local terms energy: -125.883393 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -24.794 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -302.685205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.685205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.685205 (E_RNA) where: Base-Base interactions energy: -175.355 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.236 local terms energy: -127.093573 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -21.439 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -147.365143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.365143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.365143 (E_RNA) where: Base-Base interactions energy: -53.551 where: short stacking energy: -38.134 Base-Backbone interact. energy: -0.921 local terms energy: -92.893212 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -139.010652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.010652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.010652 (E_RNA) where: Base-Base interactions energy: -46.790 where: short stacking energy: -45.527 Base-Backbone interact. energy: -0.263 local terms energy: -91.957919 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -471.313081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.313081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.313081 (E_RNA) where: Base-Base interactions energy: -317.036 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.001 local terms energy: -154.275616 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -476.245454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.245454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.245454 (E_RNA) where: Base-Base interactions energy: -320.382 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.659 local terms energy: -155.204897 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -452.401474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.401474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.401474 (E_RNA) where: Base-Base interactions energy: -310.125 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.268 local terms energy: -142.008712 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -435.220770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.220770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.220770 (E_RNA) where: Base-Base interactions energy: -300.301 where: short stacking energy: -132.698 Base-Backbone interact. energy: -0.088 local terms energy: -134.831586 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -434.785287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.785287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.785287 (E_RNA) where: Base-Base interactions energy: -285.434 where: short stacking energy: -128.161 Base-Backbone interact. energy: -0.982 local terms energy: -148.369090 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -436.709463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.709463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.709463 (E_RNA) where: Base-Base interactions energy: -298.585 where: short stacking energy: -132.592 Base-Backbone interact. energy: -0.820 local terms energy: -137.304357 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -302.865544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.865544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.865544 (E_RNA) where: Base-Base interactions energy: -183.666 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.940 local terms energy: -118.259559 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -316.627199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.627199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.627199 (E_RNA) where: Base-Base interactions energy: -188.080 where: short stacking energy: -89.032 Base-Backbone interact. energy: -1.726 local terms energy: -126.820920 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -146.574664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.574664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.574664 (E_RNA) where: Base-Base interactions energy: -60.915 where: short stacking energy: -43.884 Base-Backbone interact. energy: 0.779 local terms energy: -86.438489 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -18.165 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -134.233463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.233463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.233463 (E_RNA) where: Base-Base interactions energy: -45.760 where: short stacking energy: -28.833 Base-Backbone interact. energy: -0.138 local terms energy: -88.336016 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -478.262050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.262050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.262050 (E_RNA) where: Base-Base interactions energy: -321.772 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.010 local terms energy: -156.480226 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -461.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.621969 (E_RNA) where: Base-Base interactions energy: -309.919 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.557 local terms energy: -151.145651 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -458.421031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.421031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.421031 (E_RNA) where: Base-Base interactions energy: -302.532 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.671 local terms energy: -155.218764 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -442.389590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.389590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.389590 (E_RNA) where: Base-Base interactions energy: -297.433 where: short stacking energy: -130.253 Base-Backbone interact. energy: 0.366 local terms energy: -145.323267 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -438.548468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.548468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.548468 (E_RNA) where: Base-Base interactions energy: -302.444 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.004 local terms energy: -136.100316 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -441.128812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.128812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.128812 (E_RNA) where: Base-Base interactions energy: -307.570 where: short stacking energy: -137.830 Base-Backbone interact. energy: 0.446 local terms energy: -134.004522 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -269.449501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.449501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.449501 (E_RNA) where: Base-Base interactions energy: -169.754 where: short stacking energy: -85.861 Base-Backbone interact. energy: 1.054 local terms energy: -100.750234 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -317.635164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.635164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.635164 (E_RNA) where: Base-Base interactions energy: -187.462 where: short stacking energy: -96.344 Base-Backbone interact. energy: 0.907 local terms energy: -131.080923 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -158.722976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.722976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.722976 (E_RNA) where: Base-Base interactions energy: -70.337 where: short stacking energy: -59.189 Base-Backbone interact. energy: -1.578 local terms energy: -86.807941 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -154.694021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.694021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.694021 (E_RNA) where: Base-Base interactions energy: -89.148 where: short stacking energy: -64.311 Base-Backbone interact. energy: -1.148 local terms energy: -64.398384 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -9.313 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: 0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -475.340331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.340331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.340331 (E_RNA) where: Base-Base interactions energy: -318.348 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.593 local terms energy: -156.399594 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -452.016028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.016028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.016028 (E_RNA) where: Base-Base interactions energy: -307.795 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.365 local terms energy: -143.856289 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -460.195778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.195778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.195778 (E_RNA) where: Base-Base interactions energy: -308.567 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.008 local terms energy: -151.620550 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -448.902103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.902103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.902103 (E_RNA) where: Base-Base interactions energy: -305.113 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.500 local terms energy: -143.288527 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -453.730110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.730110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.730110 (E_RNA) where: Base-Base interactions energy: -309.193 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.048 local terms energy: -144.489161 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -439.233219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.233219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.233219 (E_RNA) where: Base-Base interactions energy: -285.770 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.644 local terms energy: -152.818944 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -306.704804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.704804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.704804 (E_RNA) where: Base-Base interactions energy: -196.998 where: short stacking energy: -83.659 Base-Backbone interact. energy: -0.459 local terms energy: -109.247961 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -299.284088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.284088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.284088 (E_RNA) where: Base-Base interactions energy: -184.142 where: short stacking energy: -88.330 Base-Backbone interact. energy: -1.149 local terms energy: -113.993133 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -24.551 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -148.157974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.157974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.157974 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -49.410 Base-Backbone interact. energy: -0.135 local terms energy: -83.976244 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -137.270707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.270707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.270707 (E_RNA) where: Base-Base interactions energy: -68.466 where: short stacking energy: -62.735 Base-Backbone interact. energy: -0.093 local terms energy: -68.711930 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: 3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -480.161662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.161662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.161662 (E_RNA) where: Base-Base interactions energy: -328.830 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.253 local terms energy: -151.078463 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -462.342705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.342705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.342705 (E_RNA) where: Base-Base interactions energy: -303.619 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.781 local terms energy: -157.942712 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.547 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: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -445.448689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.448689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.448689 (E_RNA) where: Base-Base interactions energy: -298.238 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.013 local terms energy: -147.197580 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -445.478445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.478445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.478445 (E_RNA) where: Base-Base interactions energy: -300.544 where: short stacking energy: -140.330 Base-Backbone interact. energy: 0.366 local terms energy: -145.300381 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -441.808489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.808489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.808489 (E_RNA) where: Base-Base interactions energy: -304.144 where: short stacking energy: -137.289 Base-Backbone interact. energy: 0.190 local terms energy: -137.854329 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.462 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: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -424.308675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.308675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.308675 (E_RNA) where: Base-Base interactions energy: -286.975 where: short stacking energy: -126.874 Base-Backbone interact. energy: -0.054 local terms energy: -137.279515 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -312.516988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.516988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.516988 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -75.974 Base-Backbone interact. energy: -0.105 local terms energy: -121.005672 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -296.787134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.787134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.787134 (E_RNA) where: Base-Base interactions energy: -190.478 where: short stacking energy: -92.360 Base-Backbone interact. energy: 3.911 local terms energy: -110.219668 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -146.837268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.837268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.837268 (E_RNA) where: Base-Base interactions energy: -78.083 where: short stacking energy: -54.068 Base-Backbone interact. energy: -0.396 local terms energy: -68.358134 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: 0.980 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -130.029091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029091 (E_RNA) where: Base-Base interactions energy: -42.417 where: short stacking energy: -41.455 Base-Backbone interact. energy: -1.607 local terms energy: -86.004508 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -466.315877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.315877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.315877 (E_RNA) where: Base-Base interactions energy: -312.804 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.063 local terms energy: -153.448064 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -43.129 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -476.679863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.679863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.679863 (E_RNA) where: Base-Base interactions energy: -320.978 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.010 local terms energy: -155.692083 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -439.414421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.414421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.414421 (E_RNA) where: Base-Base interactions energy: -298.497 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.038 local terms energy: -140.879437 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -19.272 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -459.127348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.127348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.127348 (E_RNA) where: Base-Base interactions energy: -314.969 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.303 local terms energy: -143.855393 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -48.387 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -443.090463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.090463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.090463 (E_RNA) where: Base-Base interactions energy: -302.998 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.363 local terms energy: -139.729745 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -413.736476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.736476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.736476 (E_RNA) where: Base-Base interactions energy: -296.454 where: short stacking energy: -127.258 Base-Backbone interact. energy: -0.242 local terms energy: -117.041254 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -337.656501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.656501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.656501 (E_RNA) where: Base-Base interactions energy: -218.242 where: short stacking energy: -104.434 Base-Backbone interact. energy: 1.761 local terms energy: -121.175139 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -313.565829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.565829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.565829 (E_RNA) where: Base-Base interactions energy: -195.791 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.407 local terms energy: -117.368221 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -23.434 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: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -145.181426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.181426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.181426 (E_RNA) where: Base-Base interactions energy: -55.228 where: short stacking energy: -35.053 Base-Backbone interact. energy: -0.801 local terms energy: -89.152761 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -15.532 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -144.010892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.010892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.010892 (E_RNA) where: Base-Base interactions energy: -62.615 where: short stacking energy: -35.410 Base-Backbone interact. energy: 1.088 local terms energy: -82.483794 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -10.354 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -1.418 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -488.766984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.766984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.766984 (E_RNA) where: Base-Base interactions energy: -333.292 where: short stacking energy: -159.804 Base-Backbone interact. energy: 0.992 local terms energy: -156.467233 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -46.079 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -476.297115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.297115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.297115 (E_RNA) where: Base-Base interactions energy: -317.603 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.085 local terms energy: -158.609190 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -460.023566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.023566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.023566 (E_RNA) where: Base-Base interactions energy: -310.871 where: short stacking energy: -142.843 Base-Backbone interact. energy: 1.151 local terms energy: -150.304084 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -458.521673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.521673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.521673 (E_RNA) where: Base-Base interactions energy: -306.032 where: short stacking energy: -139.023 Base-Backbone interact. energy: 0.427 local terms energy: -152.917048 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.617 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: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -449.260407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.260407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.260407 (E_RNA) where: Base-Base interactions energy: -294.200 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.883 local terms energy: -154.177035 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -399.585108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.585108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.585108 (E_RNA) where: Base-Base interactions energy: -268.633 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.103 local terms energy: -130.848852 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -33.689 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -338.932265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.932265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.932265 (E_RNA) where: Base-Base interactions energy: -226.744 where: short stacking energy: -112.486 Base-Backbone interact. energy: -0.343 local terms energy: -111.845498 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -264.090504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.090504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.090504 (E_RNA) where: Base-Base interactions energy: -153.751 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.822 local terms energy: -109.517241 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -17.697 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: 241 Temperature: 1.300000 Total energy: -145.326575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.326575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.326575 (E_RNA) where: Base-Base interactions energy: -57.067 where: short stacking energy: -45.263 Base-Backbone interact. energy: -1.013 local terms energy: -87.247091 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: 4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -127.443813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.443813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.443813 (E_RNA) where: Base-Base interactions energy: -37.707 where: short stacking energy: -30.686 Base-Backbone interact. energy: -0.383 local terms energy: -89.354377 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: 2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -482.755497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.755497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.755497 (E_RNA) where: Base-Base interactions energy: -323.871 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.464 local terms energy: -158.420934 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.096 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -469.359179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.359179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.359179 (E_RNA) where: Base-Base interactions energy: -320.753 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.116 local terms energy: -148.490117 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -456.251906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.251906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.251906 (E_RNA) where: Base-Base interactions energy: -312.694 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.004 local terms energy: -143.553623 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -40.201 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -446.754856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.754856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.754856 (E_RNA) where: Base-Base interactions energy: -299.796 where: short stacking energy: -128.605 Base-Backbone interact. energy: -0.021 local terms energy: -146.937387 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -435.833719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.833719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.833719 (E_RNA) where: Base-Base interactions energy: -292.368 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.064 local terms energy: -143.402260 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -435.175037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.175037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.175037 (E_RNA) where: Base-Base interactions energy: -301.440 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.226 local terms energy: -133.508512 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -321.916858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.916858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.916858 (E_RNA) where: Base-Base interactions energy: -203.893 where: short stacking energy: -86.718 Base-Backbone interact. energy: 0.108 local terms energy: -118.132229 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -24.905 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -240.987948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.987948 (E_RNA) where: Base-Base interactions energy: -152.321 where: short stacking energy: -66.447 Base-Backbone interact. energy: 0.262 local terms energy: -88.929063 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -10.769 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -141.909741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.909741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.909741 (E_RNA) where: Base-Base interactions energy: -47.865 where: short stacking energy: -42.075 Base-Backbone interact. energy: 0.254 local terms energy: -94.299239 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.420 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -139.617299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.617299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.617299 (E_RNA) where: Base-Base interactions energy: -56.965 where: short stacking energy: -56.965 Base-Backbone interact. energy: -0.238 local terms energy: -82.414369 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -466.769808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.769808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.769808 (E_RNA) where: Base-Base interactions energy: -318.337 where: short stacking energy: -138.178 Base-Backbone interact. energy: 0.121 local terms energy: -148.553112 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.539 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -472.591173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.591173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.591173 (E_RNA) where: Base-Base interactions energy: -310.140 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.393 local terms energy: -162.058432 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -451.405142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.405142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.405142 (E_RNA) where: Base-Base interactions energy: -303.942 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.154 local terms energy: -147.308739 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -453.004695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.004695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.004695 (E_RNA) where: Base-Base interactions energy: -309.435 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.022 local terms energy: -143.547855 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -44.184 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -429.992191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.992191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.992191 (E_RNA) where: Base-Base interactions energy: -288.066 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.083 local terms energy: -141.842953 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -430.755196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.755196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.755196 (E_RNA) where: Base-Base interactions energy: -287.745 where: short stacking energy: -125.666 Base-Backbone interact. energy: 0.326 local terms energy: -143.336653 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -285.398850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.398850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.398850 (E_RNA) where: Base-Base interactions energy: -178.531 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.988 local terms energy: -105.879953 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -259.175276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.175276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.175276 (E_RNA) where: Base-Base interactions energy: -156.051 where: short stacking energy: -70.049 Base-Backbone interact. energy: 0.676 local terms energy: -103.800633 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -17.143 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -137.453459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.453459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.453459 (E_RNA) where: Base-Base interactions energy: -54.412 where: short stacking energy: -54.026 Base-Backbone interact. energy: -0.569 local terms energy: -82.472580 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -126.357018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.357018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.357018 (E_RNA) where: Base-Base interactions energy: -44.075 where: short stacking energy: -41.611 Base-Backbone interact. energy: -0.795 local terms energy: -81.486305 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -481.968749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.968749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.968749 (E_RNA) where: Base-Base interactions energy: -321.429 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.017 local terms energy: -160.522720 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -465.467674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.467674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.467674 (E_RNA) where: Base-Base interactions energy: -312.707 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.037 local terms energy: -152.722888 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -455.241638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.241638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.241638 (E_RNA) where: Base-Base interactions energy: -314.515 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.206 local terms energy: -140.520213 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -440.737505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.737505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.737505 (E_RNA) where: Base-Base interactions energy: -302.501 where: short stacking energy: -129.435 Base-Backbone interact. energy: -0.464 local terms energy: -137.772504 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -439.598272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.598272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.598272 (E_RNA) where: Base-Base interactions energy: -294.252 where: short stacking energy: -138.142 Base-Backbone interact. energy: -0.002 local terms energy: -145.345041 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -431.488563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.488563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.488563 (E_RNA) where: Base-Base interactions energy: -294.836 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.031 local terms energy: -136.621420 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -311.926677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.926677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.926677 (E_RNA) where: Base-Base interactions energy: -195.548 where: short stacking energy: -95.687 Base-Backbone interact. energy: -1.292 local terms energy: -115.086560 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -249.281780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.281780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.281780 (E_RNA) where: Base-Base interactions energy: -152.094 where: short stacking energy: -64.829 Base-Backbone interact. energy: 0.084 local terms energy: -97.271377 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -15.136 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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -155.900492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.900492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900492 (E_RNA) where: Base-Base interactions energy: -50.759 where: short stacking energy: -50.759 Base-Backbone interact. energy: -0.044 local terms energy: -105.098069 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -10.010 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: 244 Temperature: 1.350000 Total energy: -124.992652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.992652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.992652 (E_RNA) where: Base-Base interactions energy: -46.993 where: short stacking energy: -43.961 Base-Backbone interact. energy: -0.464 local terms energy: -77.535070 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -490.378395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.378395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.378395 (E_RNA) where: Base-Base interactions energy: -325.944 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.002 local terms energy: -164.432428 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -466.619320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.619320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.619320 (E_RNA) where: Base-Base interactions energy: -316.812 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.099 local terms energy: -149.708422 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -26.156 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -468.056048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.056048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.056048 (E_RNA) where: Base-Base interactions energy: -317.393 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.027 local terms energy: -150.635638 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -42.207 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -453.897513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.897513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.897513 (E_RNA) where: Base-Base interactions energy: -308.921 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.080 local terms energy: -144.896744 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -38.645 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -439.258045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.258045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.258045 (E_RNA) where: Base-Base interactions energy: -297.503 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.211 local terms energy: -141.544338 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -435.324543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.324543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.324543 (E_RNA) where: Base-Base interactions energy: -301.208 where: short stacking energy: -142.566 Base-Backbone interact. energy: 1.129 local terms energy: -135.245231 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -299.058701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.058701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.058701 (E_RNA) where: Base-Base interactions energy: -188.805 where: short stacking energy: -84.154 Base-Backbone interact. energy: -0.520 local terms energy: -109.733135 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -261.342213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.342213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.342213 (E_RNA) where: Base-Base interactions energy: -154.354 where: short stacking energy: -68.333 Base-Backbone interact. energy: -1.881 local terms energy: -105.106825 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -159.361022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.361022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.361022 (E_RNA) where: Base-Base interactions energy: -61.908 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.156 local terms energy: -97.297172 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -141.543578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.543578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.543578 (E_RNA) where: Base-Base interactions energy: -58.811 where: short stacking energy: -46.065 Base-Backbone interact. energy: 0.633 local terms energy: -83.365683 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -6.400 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -464.825292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.825292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.825292 (E_RNA) where: Base-Base interactions energy: -316.192 where: short stacking energy: -140.803 Base-Backbone interact. energy: 0.767 local terms energy: -149.400461 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -470.222569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.222569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.222569 (E_RNA) where: Base-Base interactions energy: -317.939 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.635 local terms energy: -151.647899 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -453.299811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.299811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.299811 (E_RNA) where: Base-Base interactions energy: -311.625 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.063 local terms energy: -141.612148 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -37.490 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -442.014198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.014198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.014198 (E_RNA) where: Base-Base interactions energy: -292.732 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.115 local terms energy: -149.167275 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.418 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -443.254625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.254625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.254625 (E_RNA) where: Base-Base interactions energy: -301.054 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.030 local terms energy: -142.170201 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -36.007 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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -425.509951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.509951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.509951 (E_RNA) where: Base-Base interactions energy: -286.063 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.454 local terms energy: -138.993141 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -280.795921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.795921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.795921 (E_RNA) where: Base-Base interactions energy: -178.891 where: short stacking energy: -86.877 Base-Backbone interact. energy: -0.412 local terms energy: -101.492882 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -298.496768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.496768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.496768 (E_RNA) where: Base-Base interactions energy: -191.527 where: short stacking energy: -93.921 Base-Backbone interact. energy: -0.167 local terms energy: -106.802202 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -21.653 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: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -147.074049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.074049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.074049 (E_RNA) where: Base-Base interactions energy: -54.811 where: short stacking energy: -54.811 Base-Backbone interact. energy: -0.116 local terms energy: -92.146976 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -133.946869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.946869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.946869 (E_RNA) where: Base-Base interactions energy: -49.331 where: short stacking energy: -47.385 Base-Backbone interact. energy: -1.312 local terms energy: -83.303432 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -20.414 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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -480.786268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.786268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.786268 (E_RNA) where: Base-Base interactions energy: -325.327 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.470 local terms energy: -154.989668 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -468.497494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.497494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.497494 (E_RNA) where: Base-Base interactions energy: -310.112 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.130 local terms energy: -158.255700 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -42.958 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -466.891764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.891764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.891764 (E_RNA) where: Base-Base interactions energy: -310.377 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.002 local terms energy: -156.512989 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -44.930 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -456.199530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.199530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.199530 (E_RNA) where: Base-Base interactions energy: -305.152 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.710 local terms energy: -150.337405 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -41.695 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -418.100740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.100740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.100740 (E_RNA) where: Base-Base interactions energy: -278.672 where: short stacking energy: -124.808 Base-Backbone interact. energy: 0.666 local terms energy: -140.094352 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -35.188 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: 247 Temperature: 1.150000 Total energy: -430.354807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.354807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.354807 (E_RNA) where: Base-Base interactions energy: -297.755 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.054 local terms energy: -132.545173 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -283.916435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.916435 (E_RNA) where: Base-Base interactions energy: -168.080 where: short stacking energy: -73.660 Base-Backbone interact. energy: -3.588 local terms energy: -112.248234 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -16.745 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -288.110638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.110638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.110638 (E_RNA) where: Base-Base interactions energy: -203.964 where: short stacking energy: -84.781 Base-Backbone interact. energy: 4.077 local terms energy: -88.223670 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -128.580175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.580175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.580175 (E_RNA) where: Base-Base interactions energy: -35.872 where: short stacking energy: -34.552 Base-Backbone interact. energy: -0.716 local terms energy: -91.991533 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -145.190360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.190360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.190360 (E_RNA) where: Base-Base interactions energy: -51.227 where: short stacking energy: -41.686 Base-Backbone interact. energy: 0.410 local terms energy: -94.372899 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -13.673 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: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -478.866233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.866233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.866233 (E_RNA) where: Base-Base interactions energy: -322.389 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.903 local terms energy: -155.574389 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -466.130197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.130197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.130197 (E_RNA) where: Base-Base interactions energy: -311.676 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.606 local terms energy: -153.848885 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -461.000701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.000701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.000701 (E_RNA) where: Base-Base interactions energy: -308.222 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.719 local terms energy: -152.060167 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -458.319499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.319499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.319499 (E_RNA) where: Base-Base interactions energy: -300.068 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.015 local terms energy: -158.236124 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -45.384 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -432.431902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.431902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.431902 (E_RNA) where: Base-Base interactions energy: -294.183 where: short stacking energy: -133.747 Base-Backbone interact. energy: -0.311 local terms energy: -137.937513 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -410.299929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.299929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.299929 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.800 local terms energy: -138.866807 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.713 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -325.649225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.649225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.649225 (E_RNA) where: Base-Base interactions energy: -208.694 where: short stacking energy: -99.429 Base-Backbone interact. energy: -0.347 local terms energy: -116.608022 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -24.775 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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -289.570209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.570209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.570209 (E_RNA) where: Base-Base interactions energy: -182.913 where: short stacking energy: -79.294 Base-Backbone interact. energy: -0.494 local terms energy: -106.163393 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -149.651822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.651822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.651822 (E_RNA) where: Base-Base interactions energy: -49.821 where: short stacking energy: -47.733 Base-Backbone interact. energy: 1.683 local terms energy: -101.514460 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -20.401 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -138.157123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.157123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.157123 (E_RNA) where: Base-Base interactions energy: -44.951 where: short stacking energy: -36.965 Base-Backbone interact. energy: 0.063 local terms energy: -93.268908 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -482.420669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.420669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.420669 (E_RNA) where: Base-Base interactions energy: -323.496 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.002 local terms energy: -158.922956 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -459.927373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.927373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.927373 (E_RNA) where: Base-Base interactions energy: -310.551 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.323 local terms energy: -149.053193 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.464 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: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -428.582835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.582835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.582835 (E_RNA) where: Base-Base interactions energy: -300.975 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.468 local terms energy: -127.140408 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -442.102701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.102701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.102701 (E_RNA) where: Base-Base interactions energy: -302.901 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.943 local terms energy: -138.259226 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -35.668 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: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -436.713898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.713898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.713898 (E_RNA) where: Base-Base interactions energy: -297.880 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.092 local terms energy: -138.742192 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -424.070251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.070251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.070251 (E_RNA) where: Base-Base interactions energy: -282.828 where: short stacking energy: -125.768 Base-Backbone interact. energy: -0.337 local terms energy: -140.904982 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -326.116658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.116658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.116658 (E_RNA) where: Base-Base interactions energy: -218.490 where: short stacking energy: -104.777 Base-Backbone interact. energy: -0.823 local terms energy: -106.803453 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -293.349960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.349960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.349960 (E_RNA) where: Base-Base interactions energy: -186.985 where: short stacking energy: -83.144 Base-Backbone interact. energy: 0.379 local terms energy: -106.743660 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -147.832403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.832403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.832403 (E_RNA) where: Base-Base interactions energy: -55.021 where: short stacking energy: -52.676 Base-Backbone interact. energy: 0.254 local terms energy: -93.065585 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -17.264 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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -138.993773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.993773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.993773 (E_RNA) where: Base-Base interactions energy: -53.312 where: short stacking energy: -42.303 Base-Backbone interact. energy: 0.095 local terms energy: -85.777675 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -492.902563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.902563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902563 (E_RNA) where: Base-Base interactions energy: -331.077 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.002 local terms energy: -161.823404 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -45.841 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -473.194927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.194927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.194927 (E_RNA) where: Base-Base interactions energy: -321.722 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.068 local terms energy: -151.404860 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -459.940289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.940289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.940289 (E_RNA) where: Base-Base interactions energy: -312.227 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.419 local terms energy: -147.294704 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -449.050830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.050830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.050830 (E_RNA) where: Base-Base interactions energy: -297.595 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.302 local terms energy: -151.154099 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -422.142450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.142450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.142450 (E_RNA) where: Base-Base interactions energy: -285.615 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.114 local terms energy: -136.413807 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -432.755830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.755830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.755830 (E_RNA) where: Base-Base interactions energy: -296.434 where: short stacking energy: -123.077 Base-Backbone interact. energy: -0.428 local terms energy: -135.893785 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -304.746673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.746673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.746673 (E_RNA) where: Base-Base interactions energy: -184.917 where: short stacking energy: -84.506 Base-Backbone interact. energy: -0.354 local terms energy: -119.476586 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -314.702661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.702661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.702661 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -99.219 Base-Backbone interact. energy: -0.063 local terms energy: -105.472258 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -152.995008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.995008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.995008 (E_RNA) where: Base-Base interactions energy: -71.565 where: short stacking energy: -40.564 Base-Backbone interact. energy: -0.348 local terms energy: -81.082467 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -137.784014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.784014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.784014 (E_RNA) where: Base-Base interactions energy: -51.094 where: short stacking energy: -46.349 Base-Backbone interact. energy: 1.164 local terms energy: -87.854005 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -481.305020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.305020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.305020 (E_RNA) where: Base-Base interactions energy: -314.495 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.005 local terms energy: -166.805800 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -466.028271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.028271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.028271 (E_RNA) where: Base-Base interactions energy: -311.428 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.447 local terms energy: -154.152747 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -39.870 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -444.189246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.189246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.189246 (E_RNA) where: Base-Base interactions energy: -302.465 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.825 local terms energy: -140.899510 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -34.614 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -444.101626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.101626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.101626 (E_RNA) where: Base-Base interactions energy: -294.552 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.117 local terms energy: -149.432439 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -38.010 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: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -440.813335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.813335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.813335 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -137.037 Base-Backbone interact. energy: -0.147 local terms energy: -133.521611 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -436.050021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.050021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.050021 (E_RNA) where: Base-Base interactions energy: -293.746 where: short stacking energy: -129.484 Base-Backbone interact. energy: 0.986 local terms energy: -143.289864 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -301.415936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.415936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.415936 (E_RNA) where: Base-Base interactions energy: -193.960 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.215 local terms energy: -107.241119 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -12.094 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: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -287.127647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.127647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.127647 (E_RNA) where: Base-Base interactions energy: -181.985 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.195 local terms energy: -104.947872 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -149.183649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.183649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.183649 (E_RNA) where: Base-Base interactions energy: -67.383 where: short stacking energy: -47.161 Base-Backbone interact. energy: -0.228 local terms energy: -81.572724 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: 1.934 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -150.109105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.109105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.109105 (E_RNA) where: Base-Base interactions energy: -67.674 where: short stacking energy: -46.157 Base-Backbone interact. energy: -1.166 local terms energy: -81.269214 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -467.718402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.718402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.718402 (E_RNA) where: Base-Base interactions energy: -307.096 where: short stacking energy: -137.637 Base-Backbone interact. energy: -0.047 local terms energy: -160.575766 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -452.312381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.312381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.312381 (E_RNA) where: Base-Base interactions energy: -297.869 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.105 local terms energy: -154.338578 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -44.379 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: 252 Temperature: 1.000000 Total energy: -466.795892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.795892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.795892 (E_RNA) where: Base-Base interactions energy: -317.332 where: short stacking energy: -146.970 Base-Backbone interact. energy: -1.510 local terms energy: -147.953369 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -440.091844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.091844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.091844 (E_RNA) where: Base-Base interactions energy: -299.591 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.113 local terms energy: -140.387810 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -15.919 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -432.420683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.420683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.420683 (E_RNA) where: Base-Base interactions energy: -294.397 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.058 local terms energy: -137.965988 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -431.218017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.218017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.218017 (E_RNA) where: Base-Base interactions energy: -288.611 where: short stacking energy: -133.065 Base-Backbone interact. energy: -0.021 local terms energy: -142.586033 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -336.326282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.326282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.326282 (E_RNA) where: Base-Base interactions energy: -204.290 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.188 local terms energy: -131.848019 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -249.761531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.761531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.761531 (E_RNA) where: Base-Base interactions energy: -144.627 where: short stacking energy: -73.336 Base-Backbone interact. energy: -0.117 local terms energy: -105.017617 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -134.372785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.372785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.372785 (E_RNA) where: Base-Base interactions energy: -37.914 where: short stacking energy: -27.801 Base-Backbone interact. energy: 0.277 local terms energy: -96.736078 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -132.176882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.176882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.176882 (E_RNA) where: Base-Base interactions energy: -50.838 where: short stacking energy: -50.785 Base-Backbone interact. energy: 2.279 local terms energy: -83.618286 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: 2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -481.274921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.274921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.274921 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.971 local terms energy: -153.056952 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -45.734 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -474.998491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.998491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.998491 (E_RNA) where: Base-Base interactions energy: -315.117 where: short stacking energy: -142.517 Base-Backbone interact. energy: 0.225 local terms energy: -160.106917 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.588 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: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -455.419138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.419138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419138 (E_RNA) where: Base-Base interactions energy: -311.682 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.594 local terms energy: -143.143082 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -442.928651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.928651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.928651 (E_RNA) where: Base-Base interactions energy: -299.627 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.471 local terms energy: -142.830892 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -425.977581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.977581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.977581 (E_RNA) where: Base-Base interactions energy: -293.984 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.222 local terms energy: -131.770936 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -427.099709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.099709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.099709 (E_RNA) where: Base-Base interactions energy: -301.163 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.042 local terms energy: -125.894703 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -317.727956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.727956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.727956 (E_RNA) where: Base-Base interactions energy: -196.487 where: short stacking energy: -87.938 Base-Backbone interact. energy: -0.111 local terms energy: -121.129994 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -270.922170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.922170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.922170 (E_RNA) where: Base-Base interactions energy: -160.346 where: short stacking energy: -75.991 Base-Backbone interact. energy: -0.671 local terms energy: -109.905188 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -149.300366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.300366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.300366 (E_RNA) where: Base-Base interactions energy: -45.805 where: short stacking energy: -45.535 Base-Backbone interact. energy: -0.201 local terms energy: -103.295165 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -140.174121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.174121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.174121 (E_RNA) where: Base-Base interactions energy: -73.888 where: short stacking energy: -45.528 Base-Backbone interact. energy: 1.056 local terms energy: -67.341910 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -483.644663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.644663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.644663 (E_RNA) where: Base-Base interactions energy: -329.989 where: short stacking energy: -158.844 Base-Backbone interact. energy: 0.125 local terms energy: -153.781005 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -22.149 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -477.274112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.274112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.274112 (E_RNA) where: Base-Base interactions energy: -334.212 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.176 local terms energy: -142.886597 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -458.696157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.696157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.696157 (E_RNA) where: Base-Base interactions energy: -310.830 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.069 local terms energy: -147.797030 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -39.094 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -449.821313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.821313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.821313 (E_RNA) where: Base-Base interactions energy: -305.333 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.013 local terms energy: -144.475552 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.008 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -426.844877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.844877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.844877 (E_RNA) where: Base-Base interactions energy: -292.356 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.142 local terms energy: -134.346773 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -441.406191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.406191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.406191 (E_RNA) where: Base-Base interactions energy: -308.942 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.197 local terms energy: -132.266759 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -283.035596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.035596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.035596 (E_RNA) where: Base-Base interactions energy: -184.056 where: short stacking energy: -99.973 Base-Backbone interact. energy: -0.064 local terms energy: -98.915282 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -25.206 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -288.215626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.215626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.215626 (E_RNA) where: Base-Base interactions energy: -173.818 where: short stacking energy: -85.531 Base-Backbone interact. energy: -1.007 local terms energy: -113.391095 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -160.423986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.423986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.423986 (E_RNA) where: Base-Base interactions energy: -57.191 where: short stacking energy: -54.675 Base-Backbone interact. energy: -2.415 local terms energy: -100.817690 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -128.931528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.931528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.931528 (E_RNA) where: Base-Base interactions energy: -46.594 where: short stacking energy: -42.041 Base-Backbone interact. energy: -0.559 local terms energy: -81.777736 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -466.867763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.867763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.867763 (E_RNA) where: Base-Base interactions energy: -310.375 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.451 local terms energy: -156.042160 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -472.284042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.284042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.284042 (E_RNA) where: Base-Base interactions energy: -320.356 where: short stacking energy: -149.216 Base-Backbone interact. energy: 0.810 local terms energy: -152.738019 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -26.661 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -464.365979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.365979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.365979 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.865 local terms energy: -145.536300 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.684 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: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -442.349806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.349806 (E_RNA) where: Base-Base interactions energy: -295.546 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.101 local terms energy: -146.702307 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -434.433007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.433007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.433007 (E_RNA) where: Base-Base interactions energy: -297.479 where: short stacking energy: -142.905 Base-Backbone interact. energy: -0.123 local terms energy: -136.831495 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -40.024 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: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -346.111586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.111586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.111586 (E_RNA) where: Base-Base interactions energy: -230.287 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.151 local terms energy: -115.673908 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -411.036642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.036642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.036642 (E_RNA) where: Base-Base interactions energy: -280.785 where: short stacking energy: -121.388 Base-Backbone interact. energy: -1.336 local terms energy: -128.915940 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -35.682 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -305.893763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.893763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.893763 (E_RNA) where: Base-Base interactions energy: -203.638 where: short stacking energy: -84.798 Base-Backbone interact. energy: -0.743 local terms energy: -101.512591 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -19.604 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -146.493452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.493452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.493452 (E_RNA) where: Base-Base interactions energy: -49.635 where: short stacking energy: -49.635 Base-Backbone interact. energy: -0.105 local terms energy: -96.753950 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -150.925698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.925698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.925698 (E_RNA) where: Base-Base interactions energy: -62.677 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.822 local terms energy: -87.426152 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -481.298819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.298819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.298819 (E_RNA) where: Base-Base interactions energy: -318.606 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.560 local terms energy: -162.132963 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -46.620 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -469.074989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.074989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.074989 (E_RNA) where: Base-Base interactions energy: -314.283 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.001 local terms energy: -154.790630 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -40.910 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -450.627115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.627115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.627115 (E_RNA) where: Base-Base interactions energy: -307.148 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.164 local terms energy: -143.314568 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -453.379519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.379519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.379519 (E_RNA) where: Base-Base interactions energy: -306.656 where: short stacking energy: -138.785 Base-Backbone interact. energy: -0.007 local terms energy: -146.716980 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -41.866 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -436.771651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.771651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.771651 (E_RNA) where: Base-Base interactions energy: -291.491 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.040 local terms energy: -145.240514 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -42.255 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: 256 Temperature: 1.150000 Total energy: -364.329535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.329535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.329535 (E_RNA) where: Base-Base interactions energy: -240.384 where: short stacking energy: -116.972 Base-Backbone interact. energy: -0.035 local terms energy: -123.910308 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -32.100 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -404.022433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.022433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.022433 (E_RNA) where: Base-Base interactions energy: -277.704 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.037 local terms energy: -126.281789 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -280.584385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.584385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.584385 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -84.791 Base-Backbone interact. energy: 0.513 local terms energy: -104.425557 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -19.657 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -144.485933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.485933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.485933 (E_RNA) where: Base-Base interactions energy: -50.597 where: short stacking energy: -44.632 Base-Backbone interact. energy: -0.579 local terms energy: -93.310312 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -134.230659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.230659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.230659 (E_RNA) where: Base-Base interactions energy: -44.926 where: short stacking energy: -31.757 Base-Backbone interact. energy: -0.449 local terms energy: -88.855885 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -479.202957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.202957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.202957 (E_RNA) where: Base-Base interactions energy: -318.604 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.137 local terms energy: -160.461936 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.503 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -478.816494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.816494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.816494 (E_RNA) where: Base-Base interactions energy: -317.775 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.280 local terms energy: -160.761670 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -43.905 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -448.589344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.589344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.589344 (E_RNA) where: Base-Base interactions energy: -301.558 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.669 local terms energy: -146.362371 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -452.975405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.975405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.975405 (E_RNA) where: Base-Base interactions energy: -301.087 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.597 local terms energy: -151.291531 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -427.951785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.951785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.951785 (E_RNA) where: Base-Base interactions energy: -283.468 where: short stacking energy: -129.109 Base-Backbone interact. energy: -0.004 local terms energy: -144.479917 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.807 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -430.338960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.338960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.338960 (E_RNA) where: Base-Base interactions energy: -293.715 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.172 local terms energy: -136.451929 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -33.717 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -358.087833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.087833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.087833 (E_RNA) where: Base-Base interactions energy: -235.601 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.105 local terms energy: -122.382100 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -270.684050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684050 (E_RNA) where: Base-Base interactions energy: -169.449 where: short stacking energy: -86.392 Base-Backbone interact. energy: 0.112 local terms energy: -101.347521 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -138.713399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.713399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.713399 (E_RNA) where: Base-Base interactions energy: -51.366 where: short stacking energy: -28.819 Base-Backbone interact. energy: 0.459 local terms energy: -87.807138 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: 10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -129.380862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.380862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.380862 (E_RNA) where: Base-Base interactions energy: -51.725 where: short stacking energy: -48.926 Base-Backbone interact. energy: -0.382 local terms energy: -77.274080 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -496.266183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.266183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.266183 (E_RNA) where: Base-Base interactions energy: -339.628 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.122 local terms energy: -156.515711 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.702 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -475.820790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.820790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.820790 (E_RNA) where: Base-Base interactions energy: -321.525 where: short stacking energy: -142.927 Base-Backbone interact. energy: 0.740 local terms energy: -155.035331 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -450.689040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.689040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.689040 (E_RNA) where: Base-Base interactions energy: -292.159 where: short stacking energy: -135.514 Base-Backbone interact. energy: 0.436 local terms energy: -158.965980 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.612 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: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -450.186868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.186868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.186868 (E_RNA) where: Base-Base interactions energy: -313.909 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.082 local terms energy: -136.195831 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -430.768191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.768191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.768191 (E_RNA) where: Base-Base interactions energy: -300.202 where: short stacking energy: -140.107 Base-Backbone interact. energy: -0.013 local terms energy: -130.553068 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -426.299961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.299961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.299961 (E_RNA) where: Base-Base interactions energy: -284.288 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.221 local terms energy: -141.791371 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -360.038548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.038548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.038548 (E_RNA) where: Base-Base interactions energy: -239.451 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.177 local terms energy: -120.410212 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -258.077706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.077706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.077706 (E_RNA) where: Base-Base interactions energy: -152.070 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.351 local terms energy: -105.657484 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -152.831086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.831086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.831086 (E_RNA) where: Base-Base interactions energy: -63.101 where: short stacking energy: -43.368 Base-Backbone interact. energy: -0.265 local terms energy: -89.465439 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -137.762347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.762347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.762347 (E_RNA) where: Base-Base interactions energy: -62.458 where: short stacking energy: -20.623 Base-Backbone interact. energy: -0.331 local terms energy: -74.973114 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: 15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -489.562678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.562678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.562678 (E_RNA) where: Base-Base interactions energy: -325.397 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.491 local terms energy: -163.674999 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -480.666763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.666763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666763 (E_RNA) where: Base-Base interactions energy: -321.567 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.618 local terms energy: -158.481584 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -454.200188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.200188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.200188 (E_RNA) where: Base-Base interactions energy: -305.398 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.009 local terms energy: -148.793206 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -45.722 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -438.241742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.241742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.241742 (E_RNA) where: Base-Base interactions energy: -299.644 where: short stacking energy: -141.553 Base-Backbone interact. energy: 0.469 local terms energy: -139.066427 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -34.721 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -435.563152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.563152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.563152 (E_RNA) where: Base-Base interactions energy: -290.071 where: short stacking energy: -134.395 Base-Backbone interact. energy: 0.218 local terms energy: -145.710211 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -429.540997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.540997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.540997 (E_RNA) where: Base-Base interactions energy: -291.775 where: short stacking energy: -132.103 Base-Backbone interact. energy: -0.002 local terms energy: -137.764438 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -22.033 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -332.169890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.169890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.169890 (E_RNA) where: Base-Base interactions energy: -222.601 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.119 local terms energy: -109.449238 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -247.653109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.653109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.653109 (E_RNA) where: Base-Base interactions energy: -140.385 where: short stacking energy: -68.767 Base-Backbone interact. energy: -0.575 local terms energy: -106.693483 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -148.331931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.331931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.331931 (E_RNA) where: Base-Base interactions energy: -53.731 where: short stacking energy: -41.388 Base-Backbone interact. energy: 0.148 local terms energy: -94.749624 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -16.508 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -135.873537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.873537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.873537 (E_RNA) where: Base-Base interactions energy: -44.942 where: short stacking energy: -41.896 Base-Backbone interact. energy: 1.974 local terms energy: -92.905378 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -1.273 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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -480.217345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.217345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.217345 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.085 local terms energy: -160.903815 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.355 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: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -469.769174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.769174 (E_RNA) where: Base-Base interactions energy: -318.400 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.021 local terms energy: -151.348923 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -447.585759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.585759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.585759 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.403 local terms energy: -140.150156 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -38.492 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -460.989490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.989490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.989490 (E_RNA) where: Base-Base interactions energy: -314.536 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.288 local terms energy: -146.165666 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -42.124 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: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -415.443980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.443980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.443980 (E_RNA) where: Base-Base interactions energy: -276.597 where: short stacking energy: -132.550 Base-Backbone interact. energy: 1.123 local terms energy: -139.970287 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -32.287 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -427.486848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.486848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.486848 (E_RNA) where: Base-Base interactions energy: -279.316 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.086 local terms energy: -148.085173 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -18.086 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -286.448893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.448893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.448893 (E_RNA) where: Base-Base interactions energy: -188.508 where: short stacking energy: -94.188 Base-Backbone interact. energy: -0.175 local terms energy: -97.766058 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -10.901 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -225.434693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.434693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.434693 (E_RNA) where: Base-Base interactions energy: -133.000 where: short stacking energy: -61.374 Base-Backbone interact. energy: -1.728 local terms energy: -90.707010 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -157.506289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.506289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.506289 (E_RNA) where: Base-Base interactions energy: -61.073 where: short stacking energy: -60.111 Base-Backbone interact. energy: 0.238 local terms energy: -96.671022 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -124.506680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.506680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.506680 (E_RNA) where: Base-Base interactions energy: -44.945 where: short stacking energy: -31.984 Base-Backbone interact. energy: -0.617 local terms energy: -78.944789 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -491.072002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.072002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.072002 (E_RNA) where: Base-Base interactions energy: -327.887 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.226 local terms energy: -162.959279 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -45.252 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -485.469259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469259 (E_RNA) where: Base-Base interactions energy: -327.084 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.002 local terms energy: -158.383273 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.837 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: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -461.807076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.807076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.807076 (E_RNA) where: Base-Base interactions energy: -315.995 where: short stacking energy: -143.559 Base-Backbone interact. energy: 1.027 local terms energy: -146.839449 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -450.064497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.064497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.064497 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.096 local terms energy: -149.876715 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -434.677116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.677116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.677116 (E_RNA) where: Base-Base interactions energy: -290.976 where: short stacking energy: -132.008 Base-Backbone interact. energy: -0.015 local terms energy: -143.685785 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.499 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -425.060008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.060008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.060008 (E_RNA) where: Base-Base interactions energy: -291.027 where: short stacking energy: -137.557 Base-Backbone interact. energy: 0.222 local terms energy: -134.255868 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -43.154 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -318.168709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.168709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.168709 (E_RNA) where: Base-Base interactions energy: -222.231 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.653 local terms energy: -95.284599 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -11.243 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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -269.998548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.998548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.998548 (E_RNA) where: Base-Base interactions energy: -153.106 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.298 local terms energy: -116.594603 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -19.419 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -137.078226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.078226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.078226 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.757 local terms energy: -82.278727 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -130.000364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.000364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.000364 (E_RNA) where: Base-Base interactions energy: -44.364 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.197 local terms energy: -85.439412 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -14.712 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: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -480.953103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.953103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.953103 (E_RNA) where: Base-Base interactions energy: -326.379 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.501 local terms energy: -154.072758 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.839 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -477.970360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.970360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.970360 (E_RNA) where: Base-Base interactions energy: -322.724 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.007 local terms energy: -155.239614 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.190 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -459.151479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.151479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.151479 (E_RNA) where: Base-Base interactions energy: -302.758 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.068 local terms energy: -156.325015 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -448.575685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.575685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.575685 (E_RNA) where: Base-Base interactions energy: -306.628 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.007 local terms energy: -141.940726 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -444.694007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.694007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.694007 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.022 local terms energy: -138.867052 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -419.291640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.291640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.291640 (E_RNA) where: Base-Base interactions energy: -276.928 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.364 local terms energy: -141.999473 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -227.936835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.936835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.936835 (E_RNA) where: Base-Base interactions energy: -131.451 where: short stacking energy: -84.796 Base-Backbone interact. energy: -1.395 local terms energy: -95.090759 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -13.458 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -275.988454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.988454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.988454 (E_RNA) where: Base-Base interactions energy: -174.008 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.096 local terms energy: -101.884277 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -140.350843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.350843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.350843 (E_RNA) where: Base-Base interactions energy: -47.942 where: short stacking energy: -45.918 Base-Backbone interact. energy: -0.191 local terms energy: -92.217932 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -144.268788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.268788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.268788 (E_RNA) where: Base-Base interactions energy: -60.234 where: short stacking energy: -57.149 Base-Backbone interact. energy: -0.123 local terms energy: -83.911702 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -13.687 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: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -481.497045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.497045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.497045 (E_RNA) where: Base-Base interactions energy: -317.011 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.225 local terms energy: -164.260389 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -468.580226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.580226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.580226 (E_RNA) where: Base-Base interactions energy: -312.509 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.086 local terms energy: -155.984990 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -463.072068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.072068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.072068 (E_RNA) where: Base-Base interactions energy: -305.304 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.343 local terms energy: -157.424987 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -456.328261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.328261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.328261 (E_RNA) where: Base-Base interactions energy: -309.984 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.163 local terms energy: -146.180539 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -441.158041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.158041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.158041 (E_RNA) where: Base-Base interactions energy: -298.047 where: short stacking energy: -140.836 Base-Backbone interact. energy: -0.018 local terms energy: -143.093561 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -419.512823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.512823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.512823 (E_RNA) where: Base-Base interactions energy: -278.974 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.692 local terms energy: -139.846630 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -271.369352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.369352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.369352 (E_RNA) where: Base-Base interactions energy: -164.876 where: short stacking energy: -73.756 Base-Backbone interact. energy: -0.336 local terms energy: -106.158216 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -16.268 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -274.577284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.577284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.577284 (E_RNA) where: Base-Base interactions energy: -165.335 where: short stacking energy: -90.348 Base-Backbone interact. energy: 1.720 local terms energy: -110.962004 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -23.378 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -137.765968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.765968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.765968 (E_RNA) where: Base-Base interactions energy: -57.449 where: short stacking energy: -31.401 Base-Backbone interact. energy: -0.277 local terms energy: -80.039677 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -154.370821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.370821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.370821 (E_RNA) where: Base-Base interactions energy: -52.463 where: short stacking energy: -52.463 Base-Backbone interact. energy: -0.219 local terms energy: -101.688346 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -472.099178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.099178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.099178 (E_RNA) where: Base-Base interactions energy: -317.758 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.166 local terms energy: -154.175139 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.767 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: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -460.786013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.786013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.786013 (E_RNA) where: Base-Base interactions energy: -312.072 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.189 local terms energy: -148.524797 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -461.040109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.040109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.040109 (E_RNA) where: Base-Base interactions energy: -310.433 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.247 local terms energy: -150.360129 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -38.851 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -433.385166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.385166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.385166 (E_RNA) where: Base-Base interactions energy: -289.369 where: short stacking energy: -133.164 Base-Backbone interact. energy: -1.318 local terms energy: -142.697669 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -17.687 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -440.503773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.503773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.503773 (E_RNA) where: Base-Base interactions energy: -297.648 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.004 local terms energy: -142.852125 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.341 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -422.051416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.051416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.051416 (E_RNA) where: Base-Base interactions energy: -304.808 where: short stacking energy: -135.762 Base-Backbone interact. energy: -0.041 local terms energy: -117.201839 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -11.620 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: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -324.401971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.401971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.401971 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.266 local terms energy: -125.567244 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -266.245840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.245840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.245840 (E_RNA) where: Base-Base interactions energy: -154.179 where: short stacking energy: -78.233 Base-Backbone interact. energy: -0.276 local terms energy: -111.790874 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -142.658954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.658954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.658954 (E_RNA) where: Base-Base interactions energy: -55.412 where: short stacking energy: -37.203 Base-Backbone interact. energy: 1.583 local terms energy: -88.830315 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -144.237690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.237690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.237690 (E_RNA) where: Base-Base interactions energy: -61.051 where: short stacking energy: -54.952 Base-Backbone interact. energy: -1.523 local terms energy: -81.663516 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -476.146134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.146134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.146134 (E_RNA) where: Base-Base interactions energy: -324.602 where: short stacking energy: -151.314 Base-Backbone interact. energy: 0.592 local terms energy: -152.136000 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -42.468 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: 265 Temperature: 0.950000 Total energy: -461.683580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.683580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.683580 (E_RNA) where: Base-Base interactions energy: -312.899 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.402 local terms energy: -148.381657 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -458.111166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.111166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.111166 (E_RNA) where: Base-Base interactions energy: -303.527 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.031 local terms energy: -154.552927 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -451.110329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.110329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.110329 (E_RNA) where: Base-Base interactions energy: -303.851 where: short stacking energy: -141.934 Base-Backbone interact. energy: 0.533 local terms energy: -147.792015 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -432.754466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.754466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.754466 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -122.435 Base-Backbone interact. energy: -0.117 local terms energy: -144.763543 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -31.907 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -401.164993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.164993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.164993 (E_RNA) where: Base-Base interactions energy: -277.185 where: short stacking energy: -125.772 Base-Backbone interact. energy: -0.044 local terms energy: -123.935974 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -340.215500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.215500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.215500 (E_RNA) where: Base-Base interactions energy: -224.330 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.375 local terms energy: -115.511097 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -27.690 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: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -259.316020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.316020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.316020 (E_RNA) where: Base-Base interactions energy: -157.342 where: short stacking energy: -72.180 Base-Backbone interact. energy: 0.096 local terms energy: -102.070339 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -135.739748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.739748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.739748 (E_RNA) where: Base-Base interactions energy: -57.756 where: short stacking energy: -55.844 Base-Backbone interact. energy: 0.477 local terms energy: -78.460516 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -127.009050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.009050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.009050 (E_RNA) where: Base-Base interactions energy: -53.121 where: short stacking energy: -35.526 Base-Backbone interact. energy: 5.975 local terms energy: -79.863206 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: 6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -464.598496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.598496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.598496 (E_RNA) where: Base-Base interactions energy: -314.174 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.593 local terms energy: -149.831499 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -22.110 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -479.122462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.122462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.122462 (E_RNA) where: Base-Base interactions energy: -325.265 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.221 local terms energy: -153.637030 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -47.881 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -452.661964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.661964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.661964 (E_RNA) where: Base-Base interactions energy: -305.190 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.483 local terms energy: -146.989099 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -433.585624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.585624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.585624 (E_RNA) where: Base-Base interactions energy: -304.202 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.647 local terms energy: -128.736189 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -430.009603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.009603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.009603 (E_RNA) where: Base-Base interactions energy: -288.780 where: short stacking energy: -127.175 Base-Backbone interact. energy: -0.215 local terms energy: -141.014896 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -422.068224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.068224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.068224 (E_RNA) where: Base-Base interactions energy: -296.763 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.263 local terms energy: -125.041795 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -334.129921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.129921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.129921 (E_RNA) where: Base-Base interactions energy: -212.593 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.313 local terms energy: -121.224533 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -192.353849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.353849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.353849 (E_RNA) where: Base-Base interactions energy: -98.553 where: short stacking energy: -40.830 Base-Backbone interact. energy: -1.880 local terms energy: -91.921565 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: 5.196 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: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -152.407154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.407154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.407154 (E_RNA) where: Base-Base interactions energy: -65.261 where: short stacking energy: -45.033 Base-Backbone interact. energy: -1.072 local terms energy: -86.075011 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.719 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -136.472807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.472807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.472807 (E_RNA) where: Base-Base interactions energy: -46.717 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.009 local terms energy: -89.746281 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -466.749377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.749377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.749377 (E_RNA) where: Base-Base interactions energy: -308.802 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.228 local terms energy: -157.719326 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -45.946 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -468.757513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.757513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.757513 (E_RNA) where: Base-Base interactions energy: -314.307 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.011 local terms energy: -154.440153 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.947 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: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -467.549543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.549543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.549543 (E_RNA) where: Base-Base interactions energy: -316.401 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.001 local terms energy: -151.148211 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -44.673 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: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -446.529530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.529530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.529530 (E_RNA) where: Base-Base interactions energy: -301.284 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.245 local terms energy: -145.000468 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -39.545 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -442.839521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.839521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.839521 (E_RNA) where: Base-Base interactions energy: -303.806 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.181 local terms energy: -138.853156 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -429.553154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.553154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.553154 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.063 local terms energy: -138.236593 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.657 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -338.291215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.291215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.291215 (E_RNA) where: Base-Base interactions energy: -203.429 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.472 local terms energy: -134.389925 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -31.461 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: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -142.190383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.190383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.190383 (E_RNA) where: Base-Base interactions energy: -63.884 where: short stacking energy: -55.882 Base-Backbone interact. energy: -0.062 local terms energy: -78.244402 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -1.188 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: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -171.606563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.606563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.606563 (E_RNA) where: Base-Base interactions energy: -81.342 where: short stacking energy: -49.326 Base-Backbone interact. energy: -0.306 local terms energy: -89.958665 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.410 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -148.112924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.112924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.112924 (E_RNA) where: Base-Base interactions energy: -56.518 where: short stacking energy: -47.711 Base-Backbone interact. energy: -0.807 local terms energy: -90.788230 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -2.004 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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -477.836982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.836982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.836982 (E_RNA) where: Base-Base interactions energy: -325.040 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.320 local terms energy: -152.476871 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -461.679625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.679625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.679625 (E_RNA) where: Base-Base interactions energy: -309.890 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.038 local terms energy: -151.751365 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -41.870 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -452.735454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.735454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.735454 (E_RNA) where: Base-Base interactions energy: -310.779 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.873 local terms energy: -141.083610 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -459.608919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.608919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.608919 (E_RNA) where: Base-Base interactions energy: -312.520 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.626 local terms energy: -146.462273 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -436.466280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.466280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.466280 (E_RNA) where: Base-Base interactions energy: -286.163 where: short stacking energy: -133.008 Base-Backbone interact. energy: -0.042 local terms energy: -150.261537 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -38.830 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -416.080128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.080128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.080128 (E_RNA) where: Base-Base interactions energy: -278.875 where: short stacking energy: -123.223 Base-Backbone interact. energy: -1.513 local terms energy: -135.691616 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -313.522266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.522266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.522266 (E_RNA) where: Base-Base interactions energy: -192.404 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.411 local terms energy: -120.707276 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -24.955 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: 268 Temperature: 1.250000 Total energy: -163.928090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.928090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.928090 (E_RNA) where: Base-Base interactions energy: -65.198 where: short stacking energy: -56.815 Base-Backbone interact. energy: -1.283 local terms energy: -97.447166 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -134.830143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.830143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.830143 (E_RNA) where: Base-Base interactions energy: -54.801 where: short stacking energy: -50.934 Base-Backbone interact. energy: -0.284 local terms energy: -79.745023 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -2.819 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -130.977970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.977970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.977970 (E_RNA) where: Base-Base interactions energy: -53.362 where: short stacking energy: -43.079 Base-Backbone interact. energy: -0.563 local terms energy: -77.053004 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: 1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -485.310805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.310805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.310805 (E_RNA) where: Base-Base interactions energy: -325.986 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.193 local terms energy: -159.131735 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -44.682 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: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -459.908719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.908719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.908719 (E_RNA) where: Base-Base interactions energy: -308.868 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.087 local terms energy: -150.953699 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -448.854911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.854911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.854911 (E_RNA) where: Base-Base interactions energy: -301.027 where: short stacking energy: -132.674 Base-Backbone interact. energy: -1.963 local terms energy: -145.864611 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -36.431 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: 269 Temperature: 1.050000 Total energy: -450.140450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.140450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.140450 (E_RNA) where: Base-Base interactions energy: -300.998 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.206 local terms energy: -148.935667 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -41.485 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: 269 Temperature: 1.100000 Total energy: -449.173147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.173147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.173147 (E_RNA) where: Base-Base interactions energy: -304.249 where: short stacking energy: -141.708 Base-Backbone interact. energy: 0.019 local terms energy: -144.943151 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -43.442 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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -438.029447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.029447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.029447 (E_RNA) where: Base-Base interactions energy: -303.168 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.095 local terms energy: -134.766123 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -316.059442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.059442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.059442 (E_RNA) where: Base-Base interactions energy: -204.433 where: short stacking energy: -99.559 Base-Backbone interact. energy: -0.813 local terms energy: -110.813819 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -168.155312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.155312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.155312 (E_RNA) where: Base-Base interactions energy: -73.424 where: short stacking energy: -50.722 Base-Backbone interact. energy: 1.666 local terms energy: -96.397236 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -144.089300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.089300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.089300 (E_RNA) where: Base-Base interactions energy: -49.760 where: short stacking energy: -39.850 Base-Backbone interact. energy: -0.301 local terms energy: -94.028329 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -131.565205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.565205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.565205 (E_RNA) where: Base-Base interactions energy: -65.213 where: short stacking energy: -49.654 Base-Backbone interact. energy: -0.448 local terms energy: -65.903388 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -11.206 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: 270 Temperature: 0.900000 Total energy: -483.712615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.712615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.712615 (E_RNA) where: Base-Base interactions energy: -327.033 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.017 local terms energy: -156.661755 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -468.900151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.900151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.900151 (E_RNA) where: Base-Base interactions energy: -314.242 where: short stacking energy: -147.896 Base-Backbone interact. energy: -1.054 local terms energy: -153.604368 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -461.402970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.402970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.402970 (E_RNA) where: Base-Base interactions energy: -311.482 where: short stacking energy: -147.129 Base-Backbone interact. energy: 0.056 local terms energy: -149.976936 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.853 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -449.696384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.696384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.696384 (E_RNA) where: Base-Base interactions energy: -309.566 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.414 local terms energy: -139.716440 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -435.658558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.658558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.658558 (E_RNA) where: Base-Base interactions energy: -294.863 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.214 local terms energy: -140.581898 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -437.370345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.370345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.370345 (E_RNA) where: Base-Base interactions energy: -293.742 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.387 local terms energy: -143.241714 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -318.278219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.278219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.278219 (E_RNA) where: Base-Base interactions energy: -210.107 where: short stacking energy: -95.493 Base-Backbone interact. energy: 2.189 local terms energy: -110.360383 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -187.174174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.174174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.174174 (E_RNA) where: Base-Base interactions energy: -94.655 where: short stacking energy: -64.328 Base-Backbone interact. energy: -0.355 local terms energy: -92.164306 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -151.191297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.191297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.191297 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -35.349 Base-Backbone interact. energy: -0.126 local terms energy: -84.434980 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: 3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -142.819989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.819989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.819989 (E_RNA) where: Base-Base interactions energy: -63.247 where: short stacking energy: -55.151 Base-Backbone interact. energy: -0.374 local terms energy: -79.198774 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -481.709216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.709216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.709216 (E_RNA) where: Base-Base interactions energy: -327.471 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.105 local terms energy: -154.132428 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.382 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -468.309419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.309419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.309419 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.032 local terms energy: -143.850112 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.674 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: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -455.966659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.966659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.966659 (E_RNA) where: Base-Base interactions energy: -310.434 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.083 local terms energy: -145.448842 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -38.391 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: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -454.827871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.827871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.827871 (E_RNA) where: Base-Base interactions energy: -300.940 where: short stacking energy: -136.129 Base-Backbone interact. energy: -0.062 local terms energy: -153.825630 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -440.051916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.051916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.051916 (E_RNA) where: Base-Base interactions energy: -300.280 where: short stacking energy: -135.696 Base-Backbone interact. energy: 0.095 local terms energy: -139.867202 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -37.560 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: 271 Temperature: 1.150000 Total energy: -426.011511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.011511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.011511 (E_RNA) where: Base-Base interactions energy: -293.425 where: short stacking energy: -121.873 Base-Backbone interact. energy: -0.495 local terms energy: -132.091531 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -31.635 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -339.809520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.809520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.809520 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -112.423 Base-Backbone interact. energy: -0.557 local terms energy: -117.950999 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -32.615 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -190.658313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.658313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.658313 (E_RNA) where: Base-Base interactions energy: -104.845 where: short stacking energy: -61.224 Base-Backbone interact. energy: -0.786 local terms energy: -85.027334 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -5.519 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: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -151.134234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.134234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.134234 (E_RNA) where: Base-Base interactions energy: -66.762 where: short stacking energy: -41.112 Base-Backbone interact. energy: 0.071 local terms energy: -84.443909 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -131.193257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.193257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.193257 (E_RNA) where: Base-Base interactions energy: -55.913 where: short stacking energy: -49.391 Base-Backbone interact. energy: -0.055 local terms energy: -75.225883 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -494.781723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.781723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781723 (E_RNA) where: Base-Base interactions energy: -335.983 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.294 local terms energy: -158.504059 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -475.896988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.896988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.896988 (E_RNA) where: Base-Base interactions energy: -313.767 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.313 local terms energy: -161.817257 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -45.054 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -448.877074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.877074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.877074 (E_RNA) where: Base-Base interactions energy: -300.515 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.580 local terms energy: -147.782391 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -452.194718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.194718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.194718 (E_RNA) where: Base-Base interactions energy: -299.437 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.328 local terms energy: -152.430454 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -40.095 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -440.111964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.111964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.111964 (E_RNA) where: Base-Base interactions energy: -296.443 where: short stacking energy: -123.835 Base-Backbone interact. energy: -0.735 local terms energy: -142.934348 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -425.048993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.048993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.048993 (E_RNA) where: Base-Base interactions energy: -286.965 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.875 local terms energy: -137.208231 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -38.015 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -393.138760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.138760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.138760 (E_RNA) where: Base-Base interactions energy: -259.072 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.091 local terms energy: -133.975582 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -139.892332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.892332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.892332 (E_RNA) where: Base-Base interactions energy: -55.324 where: short stacking energy: -48.664 Base-Backbone interact. energy: -0.118 local terms energy: -84.450177 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -138.250307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.250307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.250307 (E_RNA) where: Base-Base interactions energy: -55.087 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.526 local terms energy: -82.637180 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.806 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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -124.794092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.794092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.794092 (E_RNA) where: Base-Base interactions energy: -42.046 where: short stacking energy: -39.240 Base-Backbone interact. energy: -0.360 local terms energy: -82.387856 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: 4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -481.079788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.079788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.079788 (E_RNA) where: Base-Base interactions energy: -319.311 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.155 local terms energy: -161.613867 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -45.746 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: 273 Temperature: 0.950000 Total energy: -476.164778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.164778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.164778 (E_RNA) where: Base-Base interactions energy: -325.014 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.622 local terms energy: -150.528779 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -45.326 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -460.762449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.762449 (E_RNA) where: Base-Base interactions energy: -315.902 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.094 local terms energy: -144.766219 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -16.130 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: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -446.114004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.114004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.114004 (E_RNA) where: Base-Base interactions energy: -302.470 where: short stacking energy: -137.484 Base-Backbone interact. energy: 0.067 local terms energy: -143.710694 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -444.404942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.404942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.404942 (E_RNA) where: Base-Base interactions energy: -304.579 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.010 local terms energy: -139.815619 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -393.790258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.790258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.790258 (E_RNA) where: Base-Base interactions energy: -261.872 where: short stacking energy: -118.130 Base-Backbone interact. energy: 0.174 local terms energy: -132.091833 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -38.014 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: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -399.110516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.110516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.110516 (E_RNA) where: Base-Base interactions energy: -284.682 where: short stacking energy: -124.668 Base-Backbone interact. energy: 3.317 local terms energy: -117.745402 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -140.864842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.864842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.864842 (E_RNA) where: Base-Base interactions energy: -51.571 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.743 local terms energy: -88.550266 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -143.016500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.016500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.016500 (E_RNA) where: Base-Base interactions energy: -51.541 where: short stacking energy: -51.541 Base-Backbone interact. energy: 0.935 local terms energy: -92.410926 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -132.232974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.232974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.232974 (E_RNA) where: Base-Base interactions energy: -46.515 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.367 local terms energy: -85.350915 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -474.132747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.132747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.132747 (E_RNA) where: Base-Base interactions energy: -316.927 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.767 local terms energy: -156.439496 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -477.169998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.169998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.169998 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.195 local terms energy: -152.818190 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -43.248 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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -456.098808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.098808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.098808 (E_RNA) where: Base-Base interactions energy: -310.338 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.173 local terms energy: -145.587469 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -441.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.679674 (E_RNA) where: Base-Base interactions energy: -299.381 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.114 local terms energy: -142.184690 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -436.124982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.124982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.124982 (E_RNA) where: Base-Base interactions energy: -287.449 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.095 local terms energy: -148.581052 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -386.978372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.978372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.978372 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -104.735 Base-Backbone interact. energy: -0.184 local terms energy: -134.592021 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.573 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: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -408.659539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.659539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.659539 (E_RNA) where: Base-Base interactions energy: -267.940 where: short stacking energy: -112.817 Base-Backbone interact. energy: -0.550 local terms energy: -140.169120 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -149.049033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.049033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.049033 (E_RNA) where: Base-Base interactions energy: -45.446 where: short stacking energy: -41.149 Base-Backbone interact. energy: -0.356 local terms energy: -103.247448 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -153.673030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.673030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.673030 (E_RNA) where: Base-Base interactions energy: -73.277 where: short stacking energy: -49.128 Base-Backbone interact. energy: -0.537 local terms energy: -79.859824 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: 1.592 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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -143.405835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.405835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.405835 (E_RNA) where: Base-Base interactions energy: -52.594 where: short stacking energy: -49.786 Base-Backbone interact. energy: -0.410 local terms energy: -90.401898 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -482.880702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.880702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.880702 (E_RNA) where: Base-Base interactions energy: -322.191 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.004 local terms energy: -160.686166 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -26.239 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -455.782663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.782663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.782663 (E_RNA) where: Base-Base interactions energy: -312.069 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.120 local terms energy: -143.593377 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.218 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -457.416702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.416702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.416702 (E_RNA) where: Base-Base interactions energy: -309.441 where: short stacking energy: -135.378 Base-Backbone interact. energy: -0.020 local terms energy: -147.954960 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -450.648186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.648186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.648186 (E_RNA) where: Base-Base interactions energy: -298.187 where: short stacking energy: -135.798 Base-Backbone interact. energy: -1.034 local terms energy: -151.427779 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -431.032208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.032208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.032208 (E_RNA) where: Base-Base interactions energy: -300.273 where: short stacking energy: -126.610 Base-Backbone interact. energy: -0.421 local terms energy: -130.338042 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -434.104542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.104542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.104542 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.897 local terms energy: -137.987163 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -335.824322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.824322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.824322 (E_RNA) where: Base-Base interactions energy: -222.239 where: short stacking energy: -95.460 Base-Backbone interact. energy: -0.810 local terms energy: -112.775612 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -148.978649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.978649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.978649 (E_RNA) where: Base-Base interactions energy: -63.672 where: short stacking energy: -56.316 Base-Backbone interact. energy: -1.294 local terms energy: -84.012879 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -153.122320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.122320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.122320 (E_RNA) where: Base-Base interactions energy: -67.054 where: short stacking energy: -62.293 Base-Backbone interact. energy: -0.306 local terms energy: -85.761964 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.111 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: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -123.451956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.451956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.451956 (E_RNA) where: Base-Base interactions energy: -30.033 where: short stacking energy: -30.033 Base-Backbone interact. energy: 0.844 local terms energy: -94.263567 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -472.086087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.086087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086087 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.680 local terms energy: -153.825637 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -465.967348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.967348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.967348 (E_RNA) where: Base-Base interactions energy: -308.914 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.259 local terms energy: -156.794593 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -43.650 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: 276 Temperature: 1.000000 Total energy: -465.942871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.942871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.942871 (E_RNA) where: Base-Base interactions energy: -317.659 where: short stacking energy: -149.578 Base-Backbone interact. energy: 3.264 local terms energy: -151.548116 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -44.825 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: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -435.699224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.699224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.699224 (E_RNA) where: Base-Base interactions energy: -292.663 where: short stacking energy: -128.086 Base-Backbone interact. energy: -0.110 local terms energy: -142.926284 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -39.875 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: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -436.618546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.618546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.618546 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -132.517 Base-Backbone interact. energy: -1.019 local terms energy: -145.140218 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -429.967561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.967561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.967561 (E_RNA) where: Base-Base interactions energy: -295.395 where: short stacking energy: -128.146 Base-Backbone interact. energy: 0.163 local terms energy: -134.735025 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.091 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -365.941844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.941844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.941844 (E_RNA) where: Base-Base interactions energy: -239.430 where: short stacking energy: -108.296 Base-Backbone interact. energy: 2.138 local terms energy: -128.650263 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -157.780599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.780599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.780599 (E_RNA) where: Base-Base interactions energy: -63.703 where: short stacking energy: -46.176 Base-Backbone interact. energy: -0.804 local terms energy: -93.273665 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -141.564452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.564452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.564452 (E_RNA) where: Base-Base interactions energy: -44.188 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.206 local terms energy: -97.169827 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: 2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -123.622245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.622245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.622245 (E_RNA) where: Base-Base interactions energy: -46.861 where: short stacking energy: -47.261 Base-Backbone interact. energy: -0.342 local terms energy: -76.418861 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -480.214049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.214049 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.004 local terms energy: -154.863451 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.207 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -475.762377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.762377 (E_RNA) where: Base-Base interactions energy: -311.525 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.830 local terms energy: -163.407744 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -455.371199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.371199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.371199 (E_RNA) where: Base-Base interactions energy: -314.999 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.028 local terms energy: -140.344140 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -445.408254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.408254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.408254 (E_RNA) where: Base-Base interactions energy: -300.779 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.782 local terms energy: -143.847262 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -42.174 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -437.444400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.444400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.444400 (E_RNA) where: Base-Base interactions energy: -300.194 where: short stacking energy: -129.625 Base-Backbone interact. energy: -0.223 local terms energy: -137.028116 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -429.792436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.792436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.792436 (E_RNA) where: Base-Base interactions energy: -295.665 where: short stacking energy: -134.134 Base-Backbone interact. energy: -0.031 local terms energy: -134.096286 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -350.645672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.645672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.645672 (E_RNA) where: Base-Base interactions energy: -216.609 where: short stacking energy: -87.837 Base-Backbone interact. energy: -0.484 local terms energy: -133.553534 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -189.170772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.170772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.170772 (E_RNA) where: Base-Base interactions energy: -104.572 where: short stacking energy: -69.256 Base-Backbone interact. energy: -0.184 local terms energy: -84.413956 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -8.525 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -137.833145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.833145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.833145 (E_RNA) where: Base-Base interactions energy: -57.900 where: short stacking energy: -55.738 Base-Backbone interact. energy: -0.395 local terms energy: -79.537709 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -154.147233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.147233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.147233 (E_RNA) where: Base-Base interactions energy: -53.272 where: short stacking energy: -51.334 Base-Backbone interact. energy: 2.108 local terms energy: -102.982648 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.424 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: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -471.034542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.034542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.034542 (E_RNA) where: Base-Base interactions energy: -310.048 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.046 local terms energy: -160.940099 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -463.754039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.754039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.754039 (E_RNA) where: Base-Base interactions energy: -310.337 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.141 local terms energy: -153.276657 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -457.513115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.513115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.513115 (E_RNA) where: Base-Base interactions energy: -312.271 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.305 local terms energy: -144.937482 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -444.396613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.396613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.396613 (E_RNA) where: Base-Base interactions energy: -296.302 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.173 local terms energy: -147.922061 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.130 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: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -435.139394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.139394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.139394 (E_RNA) where: Base-Base interactions energy: -290.515 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.195 local terms energy: -144.428761 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -26.212 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -440.322381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.322381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.322381 (E_RNA) where: Base-Base interactions energy: -299.061 where: short stacking energy: -129.651 Base-Backbone interact. energy: -1.137 local terms energy: -140.124249 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -385.943702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.943702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.943702 (E_RNA) where: Base-Base interactions energy: -273.686 where: short stacking energy: -113.026 Base-Backbone interact. energy: -0.312 local terms energy: -111.946537 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -11.896 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -222.317182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.317182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.317182 (E_RNA) where: Base-Base interactions energy: -111.361 where: short stacking energy: -69.441 Base-Backbone interact. energy: 1.342 local terms energy: -112.298658 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -17.685 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -143.598067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.598067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.598067 (E_RNA) where: Base-Base interactions energy: -52.888 where: short stacking energy: -42.895 Base-Backbone interact. energy: 0.547 local terms energy: -91.257125 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -134.886891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.886891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.886891 (E_RNA) where: Base-Base interactions energy: -45.542 where: short stacking energy: -40.694 Base-Backbone interact. energy: 1.252 local terms energy: -90.597625 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -7.892 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -484.827854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.827854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.827854 (E_RNA) where: Base-Base interactions energy: -316.881 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.946388 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -468.604836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.604836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.604836 (E_RNA) where: Base-Base interactions energy: -311.535 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.004 local terms energy: -157.066600 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -46.650 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -442.836040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.836040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.836040 (E_RNA) where: Base-Base interactions energy: -290.146 where: short stacking energy: -131.760 Base-Backbone interact. energy: -0.820 local terms energy: -151.870816 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -439.617171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.617171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.617171 (E_RNA) where: Base-Base interactions energy: -291.857 where: short stacking energy: -131.572 Base-Backbone interact. energy: 0.300 local terms energy: -148.060276 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -433.822584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.822584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.822584 (E_RNA) where: Base-Base interactions energy: -287.547 where: short stacking energy: -119.509 Base-Backbone interact. energy: -1.181 local terms energy: -145.094909 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -425.970857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.970857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.970857 (E_RNA) where: Base-Base interactions energy: -288.611 where: short stacking energy: -128.457 Base-Backbone interact. energy: 0.504 local terms energy: -137.863759 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -38.258 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -398.858829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.858829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.858829 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -106.235 Base-Backbone interact. energy: -0.271 local terms energy: -140.083589 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -229.759159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.759159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.759159 (E_RNA) where: Base-Base interactions energy: -128.627 where: short stacking energy: -75.649 Base-Backbone interact. energy: -0.002 local terms energy: -101.130732 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -18.695 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -124.697614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.697614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.697614 (E_RNA) where: Base-Base interactions energy: -30.244 where: short stacking energy: -28.155 Base-Backbone interact. energy: 0.165 local terms energy: -94.618342 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: 1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -130.945208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.945208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.945208 (E_RNA) where: Base-Base interactions energy: -62.052 where: short stacking energy: -56.477 Base-Backbone interact. energy: 1.182 local terms energy: -70.075564 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -477.296621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.296621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.296621 (E_RNA) where: Base-Base interactions energy: -321.441 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.097 local terms energy: -155.758768 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -472.456962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.456962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.456962 (E_RNA) where: Base-Base interactions energy: -316.048 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.313 local terms energy: -156.095607 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -43.242 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -446.137917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.137917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.137917 (E_RNA) where: Base-Base interactions energy: -304.572 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.083 local terms energy: -141.483028 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -451.919920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.919920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.919920 (E_RNA) where: Base-Base interactions energy: -300.302 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.249 local terms energy: -151.369404 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -445.072696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.072696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.072696 (E_RNA) where: Base-Base interactions energy: -297.600 where: short stacking energy: -144.056 Base-Backbone interact. energy: 0.145 local terms energy: -147.618452 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -428.531994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.531994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.531994 (E_RNA) where: Base-Base interactions energy: -295.141 where: short stacking energy: -139.437 Base-Backbone interact. energy: 1.371 local terms energy: -134.761258 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -407.009239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.009239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.009239 (E_RNA) where: Base-Base interactions energy: -287.748 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.302 local terms energy: -118.958888 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -29.982 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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -198.048712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.048712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.048712 (E_RNA) where: Base-Base interactions energy: -103.089 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.292 local terms energy: -94.667809 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -16.757 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: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -189.451339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.451339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.451339 (E_RNA) where: Base-Base interactions energy: -86.973 where: short stacking energy: -55.370 Base-Backbone interact. energy: -0.362 local terms energy: -102.116190 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -135.727101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.727101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.727101 (E_RNA) where: Base-Base interactions energy: -45.273 where: short stacking energy: -45.245 Base-Backbone interact. energy: -0.331 local terms energy: -90.122699 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -482.872730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.872730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.872730 (E_RNA) where: Base-Base interactions energy: -328.676 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.007 local terms energy: -154.189603 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -466.787121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.787121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.787121 (E_RNA) where: Base-Base interactions energy: -314.381 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.003 local terms energy: -152.404035 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -451.157162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.157162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.157162 (E_RNA) where: Base-Base interactions energy: -307.700 where: short stacking energy: -135.905 Base-Backbone interact. energy: -0.315 local terms energy: -143.141560 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -441.951438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.951438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.951438 (E_RNA) where: Base-Base interactions energy: -295.436 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.269 local terms energy: -146.246168 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -36.464 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -441.781787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.781787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.781787 (E_RNA) where: Base-Base interactions energy: -311.142 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.065 local terms energy: -130.574851 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -412.745835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.745835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.745835 (E_RNA) where: Base-Base interactions energy: -274.826 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.502 local terms energy: -137.417984 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -37.269 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -398.463973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.463973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.463973 (E_RNA) where: Base-Base interactions energy: -268.373 where: short stacking energy: -119.245 Base-Backbone interact. energy: -1.346 local terms energy: -128.744521 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -215.153546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.153546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.153546 (E_RNA) where: Base-Base interactions energy: -127.127 where: short stacking energy: -64.059 Base-Backbone interact. energy: -0.618 local terms energy: -87.408578 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -172.794169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.794169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.794169 (E_RNA) where: Base-Base interactions energy: -99.614 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.264 local terms energy: -72.915853 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: 1.881 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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -124.816519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.816519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.816519 (E_RNA) where: Base-Base interactions energy: -34.285 where: short stacking energy: -31.622 Base-Backbone interact. energy: -0.994 local terms energy: -89.537027 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -17.484 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -476.872909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.872909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872909 (E_RNA) where: Base-Base interactions energy: -315.278 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.015 local terms energy: -161.579979 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -46.505 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -461.327168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.327168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.327168 (E_RNA) where: Base-Base interactions energy: -313.827 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.003 local terms energy: -147.497383 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -458.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.828354 (E_RNA) where: Base-Base interactions energy: -314.080 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.180 local terms energy: -144.568907 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -40.389 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -438.400340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.400340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.400340 (E_RNA) where: Base-Base interactions energy: -298.343 where: short stacking energy: -132.903 Base-Backbone interact. energy: -0.171 local terms energy: -139.886382 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -442.495397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.495397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.495397 (E_RNA) where: Base-Base interactions energy: -297.090 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.080 local terms energy: -145.324645 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -398.049612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.049612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.049612 (E_RNA) where: Base-Base interactions energy: -278.682 where: short stacking energy: -121.403 Base-Backbone interact. energy: 1.445 local terms energy: -120.812947 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -34.379 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: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -372.215779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.215779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.215779 (E_RNA) where: Base-Base interactions energy: -249.259 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.441 local terms energy: -122.515809 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -29.580 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: 282 Temperature: 1.250000 Total energy: -173.601111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.601111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.601111 (E_RNA) where: Base-Base interactions energy: -95.117 where: short stacking energy: -56.249 Base-Backbone interact. energy: 0.560 local terms energy: -79.044385 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -159.265165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.265165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.265165 (E_RNA) where: Base-Base interactions energy: -73.825 where: short stacking energy: -56.349 Base-Backbone interact. energy: 0.988 local terms energy: -86.427985 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -8.634 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -127.383689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.383689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.383689 (E_RNA) where: Base-Base interactions energy: -48.868 where: short stacking energy: -45.973 Base-Backbone interact. energy: 1.380 local terms energy: -79.895160 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -14.036 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -478.202547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.202547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.202547 (E_RNA) where: Base-Base interactions energy: -314.706 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.003 local terms energy: -163.493368 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -470.499994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.499994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.499994 (E_RNA) where: Base-Base interactions energy: -313.816 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.056 local terms energy: -156.627716 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -466.812865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.812865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.812865 (E_RNA) where: Base-Base interactions energy: -322.240 where: short stacking energy: -137.310 Base-Backbone interact. energy: 0.213 local terms energy: -144.786339 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -34.381 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -452.301924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.301924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301924 (E_RNA) where: Base-Base interactions energy: -290.868 where: short stacking energy: -127.939 Base-Backbone interact. energy: -0.778 local terms energy: -160.656338 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -432.590147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.590147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.590147 (E_RNA) where: Base-Base interactions energy: -288.922 where: short stacking energy: -133.021 Base-Backbone interact. energy: -0.003 local terms energy: -143.665211 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -20.971 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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -430.618790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.618790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.618790 (E_RNA) where: Base-Base interactions energy: -292.988 where: short stacking energy: -121.071 Base-Backbone interact. energy: 3.575 local terms energy: -141.206152 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -33.557 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -304.510527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.510527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.510527 (E_RNA) where: Base-Base interactions energy: -196.084 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.156 local terms energy: -108.270431 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -139.548865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.548865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.548865 (E_RNA) where: Base-Base interactions energy: -62.633 where: short stacking energy: -53.558 Base-Backbone interact. energy: -0.311 local terms energy: -76.605000 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -152.659824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.659824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.659824 (E_RNA) where: Base-Base interactions energy: -82.446 where: short stacking energy: -61.049 Base-Backbone interact. energy: -0.711 local terms energy: -69.502082 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -1.815 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -141.845532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.845532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.845532 (E_RNA) where: Base-Base interactions energy: -59.407 where: short stacking energy: -47.105 Base-Backbone interact. energy: 0.965 local terms energy: -83.402656 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -8.971 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -491.081294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.081294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.081294 (E_RNA) where: Base-Base interactions energy: -324.526 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.394 local terms energy: -166.161011 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -45.398 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -473.584846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.584846 (E_RNA) where: Base-Base interactions energy: -313.322 where: short stacking energy: -148.794 Base-Backbone interact. energy: 0.060 local terms energy: -160.322519 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -47.681 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: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -468.945350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.945350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.945350 (E_RNA) where: Base-Base interactions energy: -316.161 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.226 local terms energy: -152.558332 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -449.874841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.874841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.874841 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.841 local terms energy: -149.650412 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -425.817720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.817720 (E_RNA) where: Base-Base interactions energy: -286.681 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.020 local terms energy: -139.116674 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -427.007107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.007107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.007107 (E_RNA) where: Base-Base interactions energy: -291.649 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.697 local terms energy: -134.660545 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -342.672239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.672239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.672239 (E_RNA) where: Base-Base interactions energy: -244.159 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.143 local terms energy: -98.370214 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -150.527440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.527440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.527440 (E_RNA) where: Base-Base interactions energy: -57.862 where: short stacking energy: -45.550 Base-Backbone interact. energy: -0.193 local terms energy: -92.471925 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -138.503627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.503627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.503627 (E_RNA) where: Base-Base interactions energy: -47.506 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.412 local terms energy: -90.585483 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -132.877884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.877884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.877884 (E_RNA) where: Base-Base interactions energy: -54.339 where: short stacking energy: -40.253 Base-Backbone interact. energy: 0.359 local terms energy: -78.898217 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -483.402788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.402788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.402788 (E_RNA) where: Base-Base interactions energy: -328.017 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.019 local terms energy: -155.366777 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.983 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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -479.599422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.599422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.599422 (E_RNA) where: Base-Base interactions energy: -317.298 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.004 local terms energy: -162.297887 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -45.021 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -455.223756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.223756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.223756 (E_RNA) where: Base-Base interactions energy: -307.163 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.996 local terms energy: -147.063932 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -41.636 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -450.247069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.247069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.247069 (E_RNA) where: Base-Base interactions energy: -302.316 where: short stacking energy: -134.484 Base-Backbone interact. energy: -0.136 local terms energy: -147.794400 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -426.601718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.601718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.601718 (E_RNA) where: Base-Base interactions energy: -300.206 where: short stacking energy: -129.012 Base-Backbone interact. energy: -0.039 local terms energy: -126.356900 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -426.592089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.592089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.592089 (E_RNA) where: Base-Base interactions energy: -298.286 where: short stacking energy: -124.979 Base-Backbone interact. energy: -0.658 local terms energy: -127.647954 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -401.925424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.925424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.925424 (E_RNA) where: Base-Base interactions energy: -277.240 where: short stacking energy: -110.575 Base-Backbone interact. energy: -0.803 local terms energy: -123.882148 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -163.232592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.232592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.232592 (E_RNA) where: Base-Base interactions energy: -75.278 where: short stacking energy: -63.052 Base-Backbone interact. energy: -0.409 local terms energy: -87.545638 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -177.085640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.085640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.085640 (E_RNA) where: Base-Base interactions energy: -87.064 where: short stacking energy: -67.286 Base-Backbone interact. energy: -0.296 local terms energy: -89.725591 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -129.583979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.583979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.583979 (E_RNA) where: Base-Base interactions energy: -45.708 where: short stacking energy: -41.589 Base-Backbone interact. energy: 0.874 local terms energy: -84.750049 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -489.323802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.323802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.323802 (E_RNA) where: Base-Base interactions energy: -333.667 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.295 local terms energy: -155.361969 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.268 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -466.204647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.204647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.204647 (E_RNA) where: Base-Base interactions energy: -307.940 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.004 local terms energy: -158.261141 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -472.342491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.342491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.342491 (E_RNA) where: Base-Base interactions energy: -314.232 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.279 local terms energy: -157.831501 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -451.833415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.833415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.833415 (E_RNA) where: Base-Base interactions energy: -310.513 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.162 local terms energy: -141.158662 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -434.097172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.097172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.097172 (E_RNA) where: Base-Base interactions energy: -283.642 where: short stacking energy: -131.651 Base-Backbone interact. energy: 0.011 local terms energy: -150.465760 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -428.254874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.254874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.254874 (E_RNA) where: Base-Base interactions energy: -283.219 where: short stacking energy: -129.406 Base-Backbone interact. energy: 1.230 local terms energy: -146.266226 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -402.779491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.779491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.779491 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -110.036 Base-Backbone interact. energy: -0.269 local terms energy: -136.586240 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -166.950553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.950553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.950553 (E_RNA) where: Base-Base interactions energy: -69.673 where: short stacking energy: -68.852 Base-Backbone interact. energy: -0.146 local terms energy: -97.131907 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -152.611633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.611633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.611633 (E_RNA) where: Base-Base interactions energy: -63.450 where: short stacking energy: -58.847 Base-Backbone interact. energy: -0.353 local terms energy: -88.808334 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -6.637 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: 286 Temperature: 1.350000 Total energy: -132.696071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.696071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.696071 (E_RNA) where: Base-Base interactions energy: -46.393 where: short stacking energy: -31.963 Base-Backbone interact. energy: -1.030 local terms energy: -85.272501 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -474.990779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.990779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.990779 (E_RNA) where: Base-Base interactions energy: -316.321 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.339 local terms energy: -158.330884 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -467.587201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.587201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.587201 (E_RNA) where: Base-Base interactions energy: -316.567 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.454 local terms energy: -150.566226 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -40.894 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: 287 Temperature: 1.000000 Total energy: -459.809906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809906 (E_RNA) where: Base-Base interactions energy: -311.504 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.440 local terms energy: -147.866407 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -41.264 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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -443.873608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.873608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.873608 (E_RNA) where: Base-Base interactions energy: -295.844 where: short stacking energy: -129.925 Base-Backbone interact. energy: -0.009 local terms energy: -148.020035 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -431.033348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.033348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.033348 (E_RNA) where: Base-Base interactions energy: -292.023 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.078 local terms energy: -138.932848 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.517 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -421.489626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.489626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.489626 (E_RNA) where: Base-Base interactions energy: -282.641 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.010 local terms energy: -138.838179 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -396.203758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.203758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.203758 (E_RNA) where: Base-Base interactions energy: -260.124 where: short stacking energy: -110.083 Base-Backbone interact. energy: 0.919 local terms energy: -136.999250 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -154.890022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.890022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.890022 (E_RNA) where: Base-Base interactions energy: -66.464 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.269 local terms energy: -88.157169 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -9.164 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -138.975266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.975266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.975266 (E_RNA) where: Base-Base interactions energy: -48.771 where: short stacking energy: -47.947 Base-Backbone interact. energy: -0.266 local terms energy: -89.938180 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -126.372721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.372721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.372721 (E_RNA) where: Base-Base interactions energy: -47.212 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.428 local terms energy: -78.732361 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -478.775894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.775894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.775894 (E_RNA) where: Base-Base interactions energy: -327.926 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.934 local terms energy: -149.915555 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -470.071820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.071820 (E_RNA) where: Base-Base interactions energy: -318.161 where: short stacking energy: -141.360 Base-Backbone interact. energy: 0.080 local terms energy: -151.990282 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -457.754849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.754849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.754849 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -134.707 Base-Backbone interact. energy: -0.054 local terms energy: -144.051284 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -446.930821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.930821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.930821 (E_RNA) where: Base-Base interactions energy: -291.808 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.490 local terms energy: -154.632867 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -40.524 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: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -418.552589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.552589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.552589 (E_RNA) where: Base-Base interactions energy: -279.988 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.069 local terms energy: -138.495098 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -420.633974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.633974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.633974 (E_RNA) where: Base-Base interactions energy: -284.253 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.210 local terms energy: -136.171120 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -10.705 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -411.239536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.239536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.239536 (E_RNA) where: Base-Base interactions energy: -269.311 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.274 local terms energy: -141.654550 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -149.018754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.018754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.018754 (E_RNA) where: Base-Base interactions energy: -50.305 where: short stacking energy: -35.741 Base-Backbone interact. energy: -0.415 local terms energy: -98.298193 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -144.896096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.896096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.896096 (E_RNA) where: Base-Base interactions energy: -58.719 where: short stacking energy: -41.309 Base-Backbone interact. energy: 0.446 local terms energy: -86.622793 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -13.783 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: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -135.360102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.360102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.360102 (E_RNA) where: Base-Base interactions energy: -56.300 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.624 local terms energy: -78.435969 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -490.056280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.056280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.056280 (E_RNA) where: Base-Base interactions energy: -328.906 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.123 local terms energy: -161.027592 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -458.774923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.774923 (E_RNA) where: Base-Base interactions energy: -314.737 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.076 local terms energy: -143.962300 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -24.802 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: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -457.742924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.742924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.742924 (E_RNA) where: Base-Base interactions energy: -324.333 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.216 local terms energy: -133.194567 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -42.338 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -437.842405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.842405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.842405 (E_RNA) where: Base-Base interactions energy: -289.095 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.241 local terms energy: -148.506802 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -431.506791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.506791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.506791 (E_RNA) where: Base-Base interactions energy: -295.075 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.462 local terms energy: -135.969381 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -423.705587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.705587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.705587 (E_RNA) where: Base-Base interactions energy: -287.305 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.766 local terms energy: -135.635101 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -396.371990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.371990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.371990 (E_RNA) where: Base-Base interactions energy: -268.349 where: short stacking energy: -111.544 Base-Backbone interact. energy: -0.017 local terms energy: -128.006623 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.184 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -149.332206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.332206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.332206 (E_RNA) where: Base-Base interactions energy: -57.398 where: short stacking energy: -57.089 Base-Backbone interact. energy: -1.047 local terms energy: -90.886913 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -141.837736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.837736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.837736 (E_RNA) where: Base-Base interactions energy: -48.514 where: short stacking energy: -37.671 Base-Backbone interact. energy: -0.289 local terms energy: -93.034745 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -142.189336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.189336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.189336 (E_RNA) where: Base-Base interactions energy: -54.661 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.192 local terms energy: -87.336181 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -481.103632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.103632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.103632 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.072 local terms energy: -154.077286 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -469.869044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.869044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.869044 (E_RNA) where: Base-Base interactions energy: -317.282 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.600 local terms energy: -151.987002 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -42.180 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -452.142250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.142250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.142250 (E_RNA) where: Base-Base interactions energy: -307.083 where: short stacking energy: -139.844 Base-Backbone interact. energy: -0.230 local terms energy: -144.829680 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -452.292143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.292143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.292143 (E_RNA) where: Base-Base interactions energy: -292.238 where: short stacking energy: -136.001 Base-Backbone interact. energy: -0.012 local terms energy: -160.042601 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -431.898808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.898808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.898808 (E_RNA) where: Base-Base interactions energy: -293.835 where: short stacking energy: -132.831 Base-Backbone interact. energy: -1.026 local terms energy: -137.038343 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -16.587 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: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -416.473044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.473044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.473044 (E_RNA) where: Base-Base interactions energy: -279.798 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.122 local terms energy: -136.552836 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -370.469624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.469624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.469624 (E_RNA) where: Base-Base interactions energy: -240.523 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.212 local terms energy: -129.734661 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -31.471 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -160.910238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.910238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.910238 (E_RNA) where: Base-Base interactions energy: -55.969 where: short stacking energy: -55.794 Base-Backbone interact. energy: 0.150 local terms energy: -105.090389 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -5.814 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -136.557621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.557621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.557621 (E_RNA) where: Base-Base interactions energy: -67.826 where: short stacking energy: -47.820 Base-Backbone interact. energy: 1.239 local terms energy: -69.970678 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -135.069401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.069401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.069401 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -44.536 Base-Backbone interact. energy: -0.399 local terms energy: -80.044459 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -0.695 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -482.235632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.235632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235632 (E_RNA) where: Base-Base interactions energy: -326.159 where: short stacking energy: -152.164 Base-Backbone interact. energy: 0.123 local terms energy: -156.199052 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.204 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: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -455.619527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.619527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.619527 (E_RNA) where: Base-Base interactions energy: -304.707 where: short stacking energy: -136.151 Base-Backbone interact. energy: 1.664 local terms energy: -152.576186 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -460.410427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.410427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.410427 (E_RNA) where: Base-Base interactions energy: -309.323 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.002 local terms energy: -151.085250 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -451.148011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.148011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.148011 (E_RNA) where: Base-Base interactions energy: -308.008 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.062 local terms energy: -143.077675 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -423.789628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.789628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.789628 (E_RNA) where: Base-Base interactions energy: -287.027 where: short stacking energy: -121.167 Base-Backbone interact. energy: -0.257 local terms energy: -136.505358 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -410.859391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.859391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.859391 (E_RNA) where: Base-Base interactions energy: -279.728 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.122 local terms energy: -131.008897 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -358.280585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.280585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.280585 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.269 local terms energy: -123.158905 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -138.298768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.298768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.298768 (E_RNA) where: Base-Base interactions energy: -61.865 where: short stacking energy: -51.849 Base-Backbone interact. energy: 0.229 local terms energy: -76.662944 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -157.182958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.182958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.182958 (E_RNA) where: Base-Base interactions energy: -65.626 where: short stacking energy: -56.724 Base-Backbone interact. energy: -0.069 local terms energy: -91.488453 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -129.489630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.489630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.489630 (E_RNA) where: Base-Base interactions energy: -36.803 where: short stacking energy: -34.149 Base-Backbone interact. energy: 1.007 local terms energy: -93.694048 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -469.809514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.809514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.809514 (E_RNA) where: Base-Base interactions energy: -315.390 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.183 local terms energy: -154.236270 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -474.546197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.546197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.546197 (E_RNA) where: Base-Base interactions energy: -320.459 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.660 local terms energy: -153.426261 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -457.964445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.964445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.964445 (E_RNA) where: Base-Base interactions energy: -301.066 where: short stacking energy: -133.046 Base-Backbone interact. energy: -0.187 local terms energy: -156.711304 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -442.501257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.501257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.501257 (E_RNA) where: Base-Base interactions energy: -297.275 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.003 local terms energy: -145.223709 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -37.950 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -422.699610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.699610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.699610 (E_RNA) where: Base-Base interactions energy: -287.633 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.032 local terms energy: -135.034919 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -39.213 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -422.640652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.640652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.640652 (E_RNA) where: Base-Base interactions energy: -278.586 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.859 local terms energy: -143.195692 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -335.435982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.435982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.435982 (E_RNA) where: Base-Base interactions energy: -201.938 where: short stacking energy: -93.753 Base-Backbone interact. energy: -0.208 local terms energy: -133.289990 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -148.674787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.674787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.674787 (E_RNA) where: Base-Base interactions energy: -53.361 where: short stacking energy: -50.894 Base-Backbone interact. energy: -0.159 local terms energy: -95.154552 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -158.118969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.118969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.118969 (E_RNA) where: Base-Base interactions energy: -68.645 where: short stacking energy: -45.395 Base-Backbone interact. energy: -0.545 local terms energy: -88.929010 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -178.586125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.586125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.586125 (E_RNA) where: Base-Base interactions energy: -96.483 where: short stacking energy: -46.156 Base-Backbone interact. energy: -0.452 local terms energy: -81.650518 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -479.755900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.755900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.755900 (E_RNA) where: Base-Base interactions energy: -314.544 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.494 local terms energy: -164.718321 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -43.768 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -475.715114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.715114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.715114 (E_RNA) where: Base-Base interactions energy: -318.746 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.008 local terms energy: -156.960620 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -463.482365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.482365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.482365 (E_RNA) where: Base-Base interactions energy: -303.067 where: short stacking energy: -137.974 Base-Backbone interact. energy: 0.317 local terms energy: -160.731980 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -457.438099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.438099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.438099 (E_RNA) where: Base-Base interactions energy: -311.008 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.457 local terms energy: -145.973491 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -429.878422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.878422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.878422 (E_RNA) where: Base-Base interactions energy: -296.222 where: short stacking energy: -123.828 Base-Backbone interact. energy: 4.604 local terms energy: -138.260818 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -32.864 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: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -422.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.817891 (E_RNA) where: Base-Base interactions energy: -288.468 where: short stacking energy: -127.986 Base-Backbone interact. energy: -0.891 local terms energy: -133.458825 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -399.518729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.518729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.518729 (E_RNA) where: Base-Base interactions energy: -270.483 where: short stacking energy: -121.989 Base-Backbone interact. energy: -0.275 local terms energy: -128.760580 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -38.615 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -151.481590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.481590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.481590 (E_RNA) where: Base-Base interactions energy: -62.870 where: short stacking energy: -62.051 Base-Backbone interact. energy: -1.328 local terms energy: -87.284023 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -135.234959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.234959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.234959 (E_RNA) where: Base-Base interactions energy: -52.820 where: short stacking energy: -37.630 Base-Backbone interact. energy: 0.228 local terms energy: -82.643382 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: 9.989 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -200.897816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.897816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.897816 (E_RNA) where: Base-Base interactions energy: -107.071 where: short stacking energy: -64.960 Base-Backbone interact. energy: -1.073 local terms energy: -92.753856 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -482.640186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.640186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.640186 (E_RNA) where: Base-Base interactions energy: -316.975 where: short stacking energy: -153.590 Base-Backbone interact. energy: 0.417 local terms energy: -166.082392 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -466.721249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.721249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.721249 (E_RNA) where: Base-Base interactions energy: -315.151 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.007 local terms energy: -151.562428 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -455.993578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.993578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.993578 (E_RNA) where: Base-Base interactions energy: -313.668 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.060 local terms energy: -142.266012 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -40.662 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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -452.923082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.923082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.923082 (E_RNA) where: Base-Base interactions energy: -303.963 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.866 local terms energy: -148.094052 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -438.933965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.933965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.933965 (E_RNA) where: Base-Base interactions energy: -298.237 where: short stacking energy: -126.229 Base-Backbone interact. energy: -0.236 local terms energy: -140.461154 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -38.821 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -410.889665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.889665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.889665 (E_RNA) where: Base-Base interactions energy: -281.678 where: short stacking energy: -120.765 Base-Backbone interact. energy: -0.502 local terms energy: -128.708836 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -33.242 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -402.888238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.888238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.888238 (E_RNA) where: Base-Base interactions energy: -264.298 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.139 local terms energy: -138.451129 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.224 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -170.260531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.260531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.260531 (E_RNA) where: Base-Base interactions energy: -86.002 where: short stacking energy: -49.191 Base-Backbone interact. energy: -0.196 local terms energy: -84.061899 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -214.088180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.088180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.088180 (E_RNA) where: Base-Base interactions energy: -116.657 where: short stacking energy: -53.213 Base-Backbone interact. energy: -0.407 local terms energy: -97.024325 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -135.918271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.918271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.918271 (E_RNA) where: Base-Base interactions energy: -41.232 where: short stacking energy: -39.823 Base-Backbone interact. energy: -1.360 local terms energy: -93.326245 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -488.264738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.264738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.264738 (E_RNA) where: Base-Base interactions energy: -328.003 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.002 local terms energy: -160.259660 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -465.491918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.491918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.491918 (E_RNA) where: Base-Base interactions energy: -312.073 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.737 local terms energy: -152.681731 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -458.703723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.703723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.703723 (E_RNA) where: Base-Base interactions energy: -311.213 where: short stacking energy: -141.633 Base-Backbone interact. energy: -1.176 local terms energy: -146.314633 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -44.101 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -451.839255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.839255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.839255 (E_RNA) where: Base-Base interactions energy: -301.292 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.174 local terms energy: -150.372260 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -40.464 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: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -434.754860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.754860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.754860 (E_RNA) where: Base-Base interactions energy: -293.465 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.893 local terms energy: -140.396008 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -411.587268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.587268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.587268 (E_RNA) where: Base-Base interactions energy: -279.943 where: short stacking energy: -130.984 Base-Backbone interact. energy: -0.336 local terms energy: -131.308807 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -426.906430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.906430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.906430 (E_RNA) where: Base-Base interactions energy: -294.595 where: short stacking energy: -129.329 Base-Backbone interact. energy: -0.267 local terms energy: -132.044785 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -230.127007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.127007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.127007 (E_RNA) where: Base-Base interactions energy: -138.114 where: short stacking energy: -64.372 Base-Backbone interact. energy: 2.249 local terms energy: -94.261841 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -11.403 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -163.727405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.727405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.727405 (E_RNA) where: Base-Base interactions energy: -79.648 where: short stacking energy: -43.529 Base-Backbone interact. energy: -1.051 local terms energy: -83.028998 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -138.542294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.542294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.542294 (E_RNA) where: Base-Base interactions energy: -60.936 where: short stacking energy: -37.477 Base-Backbone interact. energy: -0.359 local terms energy: -77.247282 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -487.121139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.121139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.121139 (E_RNA) where: Base-Base interactions energy: -327.567 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.282 local terms energy: -159.272980 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -43.212 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -468.491737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.491737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.491737 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.464 local terms energy: -147.551202 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -16.274 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -458.153238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.153238 (E_RNA) where: Base-Base interactions energy: -300.642 where: short stacking energy: -134.269 Base-Backbone interact. energy: 2.907 local terms energy: -160.418007 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -46.195 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -438.755125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.755125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.755125 (E_RNA) where: Base-Base interactions energy: -298.542 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.011 local terms energy: -140.201857 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -432.905368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.905368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.905368 (E_RNA) where: Base-Base interactions energy: -304.387 where: short stacking energy: -133.452 Base-Backbone interact. energy: 1.278 local terms energy: -129.796636 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -419.608852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.608852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.608852 (E_RNA) where: Base-Base interactions energy: -280.503 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.835 local terms energy: -138.271325 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -403.798364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.798364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.798364 (E_RNA) where: Base-Base interactions energy: -282.892 where: short stacking energy: -115.776 Base-Backbone interact. energy: 0.322 local terms energy: -121.228244 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -34.492 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -200.930453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.930453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.930453 (E_RNA) where: Base-Base interactions energy: -97.405 where: short stacking energy: -54.048 Base-Backbone interact. energy: -1.236 local terms energy: -102.288916 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -171.795188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.795188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.795188 (E_RNA) where: Base-Base interactions energy: -81.286 where: short stacking energy: -45.419 Base-Backbone interact. energy: 0.556 local terms energy: -91.064904 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -143.342816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.342816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.342816 (E_RNA) where: Base-Base interactions energy: -78.723 where: short stacking energy: -39.944 Base-Backbone interact. energy: 1.998 local terms energy: -66.617173 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -487.014321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.014321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.014321 (E_RNA) where: Base-Base interactions energy: -327.654 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.019 local terms energy: -159.341343 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -466.732054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.732054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.732054 (E_RNA) where: Base-Base interactions energy: -314.386 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.912 local terms energy: -151.434111 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -465.865771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.865771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.865771 (E_RNA) where: Base-Base interactions energy: -323.034 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.014 local terms energy: -142.818404 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -460.172380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.172380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.172380 (E_RNA) where: Base-Base interactions energy: -306.878 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.727 local terms energy: -152.566869 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -437.450813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.450813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.450813 (E_RNA) where: Base-Base interactions energy: -290.764 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.536 local terms energy: -146.150727 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -426.759762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.759762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.759762 (E_RNA) where: Base-Base interactions energy: -285.403 where: short stacking energy: -113.456 Base-Backbone interact. energy: 0.252 local terms energy: -141.608401 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -15.715 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -402.367702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.367702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.367702 (E_RNA) where: Base-Base interactions energy: -273.277 where: short stacking energy: -109.686 Base-Backbone interact. energy: -0.209 local terms energy: -128.881229 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -30.934 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -221.867402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.867402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.867402 (E_RNA) where: Base-Base interactions energy: -117.753 where: short stacking energy: -61.063 Base-Backbone interact. energy: -0.778 local terms energy: -103.336168 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -7.131 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -188.917532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.917532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.917532 (E_RNA) where: Base-Base interactions energy: -90.974 where: short stacking energy: -48.631 Base-Backbone interact. energy: -0.128 local terms energy: -97.814880 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -13.402 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: 297 Temperature: 1.350000 Total energy: -156.520434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.520434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.520434 (E_RNA) where: Base-Base interactions energy: -69.045 where: short stacking energy: -46.003 Base-Backbone interact. energy: -1.120 local terms energy: -86.355228 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: 3.078 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -469.459440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.459440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.459440 (E_RNA) where: Base-Base interactions energy: -314.120 where: short stacking energy: -145.010 Base-Backbone interact. energy: 1.000 local terms energy: -156.339471 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -42.869 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -463.577353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.577353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.577353 (E_RNA) where: Base-Base interactions energy: -316.526 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.067 local terms energy: -146.983688 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -456.556351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.556351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.556351 (E_RNA) where: Base-Base interactions energy: -309.306 where: short stacking energy: -148.397 Base-Backbone interact. energy: 0.863 local terms energy: -148.112886 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.165 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -454.659665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.659665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.659665 (E_RNA) where: Base-Base interactions energy: -312.265 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.829 local terms energy: -141.565699 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -438.073053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.073053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.073053 (E_RNA) where: Base-Base interactions energy: -301.083 where: short stacking energy: -137.454 Base-Backbone interact. energy: -0.997 local terms energy: -135.993098 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -419.260184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.260184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.260184 (E_RNA) where: Base-Base interactions energy: -290.378 where: short stacking energy: -126.057 Base-Backbone interact. energy: 0.556 local terms energy: -129.438950 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -15.438 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -372.659242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.659242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.659242 (E_RNA) where: Base-Base interactions energy: -249.097 where: short stacking energy: -105.674 Base-Backbone interact. energy: -0.545 local terms energy: -123.017085 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -213.857096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.857096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.857096 (E_RNA) where: Base-Base interactions energy: -114.867 where: short stacking energy: -71.437 Base-Backbone interact. energy: -0.272 local terms energy: -98.717959 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -204.893204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.893204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.893204 (E_RNA) where: Base-Base interactions energy: -118.254 where: short stacking energy: -65.823 Base-Backbone interact. energy: -0.316 local terms energy: -86.323028 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -8.826 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -129.357567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.357567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.357567 (E_RNA) where: Base-Base interactions energy: -36.569 where: short stacking energy: -31.727 Base-Backbone interact. energy: 0.782 local terms energy: -93.570416 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: 2.450 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: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -478.982996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.982996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.982996 (E_RNA) where: Base-Base interactions energy: -324.279 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.061 local terms energy: -154.642958 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -459.220973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.220973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.220973 (E_RNA) where: Base-Base interactions energy: -310.151 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.253 local terms energy: -148.817180 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -455.700552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.700552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.700552 (E_RNA) where: Base-Base interactions energy: -310.634 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.165 local terms energy: -144.901659 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -450.454565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.454565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.454565 (E_RNA) where: Base-Base interactions energy: -311.839 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.009 local terms energy: -138.606652 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -439.735412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.735412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.735412 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.004 local terms energy: -132.892431 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -42.283 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -424.448524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.448524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.448524 (E_RNA) where: Base-Base interactions energy: -295.859 where: short stacking energy: -126.953 Base-Backbone interact. energy: 0.448 local terms energy: -129.036911 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -37.273 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -393.730882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.730882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.730882 (E_RNA) where: Base-Base interactions energy: -261.191 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.690 local terms energy: -131.850207 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -220.697102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.697102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.697102 (E_RNA) where: Base-Base interactions energy: -117.743 where: short stacking energy: -78.011 Base-Backbone interact. energy: -1.538 local terms energy: -101.415957 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -207.964002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.964002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.964002 (E_RNA) where: Base-Base interactions energy: -120.286 where: short stacking energy: -67.384 Base-Backbone interact. energy: -0.823 local terms energy: -86.854934 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -137.597091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.597091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.597091 (E_RNA) where: Base-Base interactions energy: -53.992 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.364 local terms energy: -83.240339 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -4.353 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: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -479.350451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.350451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.350451 (E_RNA) where: Base-Base interactions energy: -326.635 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.291 local terms energy: -152.423910 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -464.590656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.590656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.590656 (E_RNA) where: Base-Base interactions energy: -313.550 where: short stacking energy: -146.391 Base-Backbone interact. energy: 0.642 local terms energy: -151.682952 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -452.757886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.757886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.757886 (E_RNA) where: Base-Base interactions energy: -307.584 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.085 local terms energy: -145.088685 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -451.742305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.742305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.742305 (E_RNA) where: Base-Base interactions energy: -297.447 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.019 local terms energy: -154.276479 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -44.515 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: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -439.271110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.271110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.271110 (E_RNA) where: Base-Base interactions energy: -302.780 where: short stacking energy: -132.458 Base-Backbone interact. energy: 0.696 local terms energy: -137.187158 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -35.326 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -431.712765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.712765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.712765 (E_RNA) where: Base-Base interactions energy: -296.277 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.120 local terms energy: -135.315741 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -374.460964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.460964 (E_RNA) where: Base-Base interactions energy: -250.776 where: short stacking energy: -113.387 Base-Backbone interact. energy: -0.138 local terms energy: -123.547390 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -212.109602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.109602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.109602 (E_RNA) where: Base-Base interactions energy: -107.921 where: short stacking energy: -55.367 Base-Backbone interact. energy: 0.616 local terms energy: -104.804586 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -205.316579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.316579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.316579 (E_RNA) where: Base-Base interactions energy: -106.769 where: short stacking energy: -64.441 Base-Backbone interact. energy: -0.247 local terms energy: -98.300684 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -5.440 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: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -130.002110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.002110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.002110 (E_RNA) where: Base-Base interactions energy: -44.327 where: short stacking energy: -37.496 Base-Backbone interact. energy: 0.156 local terms energy: -85.830775 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -481.000704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.000704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000704 (E_RNA) where: Base-Base interactions energy: -318.761 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.600 local terms energy: -161.640291 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -470.422138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.422138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.422138 (E_RNA) where: Base-Base interactions energy: -325.342 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.085 local terms energy: -144.995400 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -44.158 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: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -452.672278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.672278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.672278 (E_RNA) where: Base-Base interactions energy: -301.632 where: short stacking energy: -129.626 Base-Backbone interact. energy: -0.868 local terms energy: -150.172726 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.621 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -434.917386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.917386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.917386 (E_RNA) where: Base-Base interactions energy: -294.364 where: short stacking energy: -133.282 Base-Backbone interact. energy: -0.020 local terms energy: -140.532889 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -439.282112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.282112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.282112 (E_RNA) where: Base-Base interactions energy: -294.323 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.868 local terms energy: -144.091233 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -447.880033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.880033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.880033 (E_RNA) where: Base-Base interactions energy: -298.856 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.142 local terms energy: -148.882580 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -44.633 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: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -339.733772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.733772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.733772 (E_RNA) where: Base-Base interactions energy: -219.077 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.329 local terms energy: -120.326984 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -209.556163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.556163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.556163 (E_RNA) where: Base-Base interactions energy: -129.206 where: short stacking energy: -74.429 Base-Backbone interact. energy: -0.037 local terms energy: -80.312721 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -10.367 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -210.457366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.457366 (E_RNA) where: Base-Base interactions energy: -115.243 where: short stacking energy: -61.069 Base-Backbone interact. energy: 0.772 local terms energy: -95.986900 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -7.753 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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -128.471977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.471977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.471977 (E_RNA) where: Base-Base interactions energy: -44.797 where: short stacking energy: -35.037 Base-Backbone interact. energy: 0.698 local terms energy: -84.372972 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: 5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -480.603200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.603200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.603200 (E_RNA) where: Base-Base interactions energy: -325.203 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.069 local terms energy: -155.331058 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -465.151438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.151438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.151438 (E_RNA) where: Base-Base interactions energy: -316.229 where: short stacking energy: -148.082 Base-Backbone interact. energy: -0.694 local terms energy: -148.228956 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -44.225 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -455.040828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.040828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.040828 (E_RNA) where: Base-Base interactions energy: -311.599 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.147 local terms energy: -143.295224 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -452.538420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.538420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.538420 (E_RNA) where: Base-Base interactions energy: -302.075 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.019 local terms energy: -150.444127 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -442.951874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.951874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.951874 (E_RNA) where: Base-Base interactions energy: -295.046 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.103 local terms energy: -147.803517 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -41.323 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: 302 Temperature: 1.150000 Total energy: -444.803794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.803794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.803794 (E_RNA) where: Base-Base interactions energy: -306.047 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.233 local terms energy: -138.523573 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -42.069 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -337.242443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.242443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.242443 (E_RNA) where: Base-Base interactions energy: -223.203 where: short stacking energy: -96.108 Base-Backbone interact. energy: -0.315 local terms energy: -113.724705 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -27.859 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -211.918185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.918185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.918185 (E_RNA) where: Base-Base interactions energy: -113.742 where: short stacking energy: -72.414 Base-Backbone interact. energy: -0.449 local terms energy: -97.727509 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -214.092380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.092380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.092380 (E_RNA) where: Base-Base interactions energy: -131.965 where: short stacking energy: -75.955 Base-Backbone interact. energy: 0.221 local terms energy: -82.347842 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -143.788398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.788398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.788398 (E_RNA) where: Base-Base interactions energy: -69.918 where: short stacking energy: -37.765 Base-Backbone interact. energy: 0.159 local terms energy: -74.029432 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: 4.172 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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -470.599468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.599468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.599468 (E_RNA) where: Base-Base interactions energy: -324.237 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.979 local terms energy: -145.383386 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -41.126 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -464.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.875289 (E_RNA) where: Base-Base interactions energy: -314.231 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.229 local terms energy: -150.415004 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -39.824 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -473.747805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.747805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.747805 (E_RNA) where: Base-Base interactions energy: -326.167 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.191 local terms energy: -147.389394 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -432.184716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.184716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.184716 (E_RNA) where: Base-Base interactions energy: -297.530 where: short stacking energy: -136.994 Base-Backbone interact. energy: -0.033 local terms energy: -134.622055 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -435.245205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.245205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.245205 (E_RNA) where: Base-Base interactions energy: -301.948 where: short stacking energy: -124.160 Base-Backbone interact. energy: 0.348 local terms energy: -133.644555 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -428.988341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.988341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.988341 (E_RNA) where: Base-Base interactions energy: -294.802 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.155 local terms energy: -134.031582 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -41.167 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -340.314054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.314054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.314054 (E_RNA) where: Base-Base interactions energy: -231.465 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.630 local terms energy: -108.219805 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -26.353 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -285.865530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.865530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.865530 (E_RNA) where: Base-Base interactions energy: -183.799 where: short stacking energy: -77.908 Base-Backbone interact. energy: 2.553 local terms energy: -104.618905 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -10.712 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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -209.636477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.636477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.636477 (E_RNA) where: Base-Base interactions energy: -116.006 where: short stacking energy: -67.833 Base-Backbone interact. energy: 0.541 local terms energy: -94.171997 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -136.977249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.977249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.977249 (E_RNA) where: Base-Base interactions energy: -56.269 where: short stacking energy: -36.227 Base-Backbone interact. energy: 1.617 local terms energy: -82.325166 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -495.843016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.843016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.843016 (E_RNA) where: Base-Base interactions energy: -341.917 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.665 local terms energy: -153.261907 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -456.408624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.408624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.408624 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.478 local terms energy: -142.484564 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -456.974245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.974245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.974245 (E_RNA) where: Base-Base interactions energy: -309.200 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.580 local terms energy: -147.194589 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -445.339430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.339430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.339430 (E_RNA) where: Base-Base interactions energy: -305.084 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.188 local terms energy: -140.067238 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -39.722 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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -448.503652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.503652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.503652 (E_RNA) where: Base-Base interactions energy: -311.200 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.126 local terms energy: -137.178450 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.067 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: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -408.677466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.677466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.677466 (E_RNA) where: Base-Base interactions energy: -273.127 where: short stacking energy: -119.010 Base-Backbone interact. energy: -0.312 local terms energy: -135.238603 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -268.152964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.152964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.152964 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -79.563 Base-Backbone interact. energy: 0.808 local terms energy: -94.332112 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -14.716 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -288.469501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.469501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.469501 (E_RNA) where: Base-Base interactions energy: -193.196 where: short stacking energy: -86.896 Base-Backbone interact. energy: 0.482 local terms energy: -95.755241 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -19.309 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -197.769365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.769365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.769365 (E_RNA) where: Base-Base interactions energy: -103.136 where: short stacking energy: -55.538 Base-Backbone interact. energy: -0.298 local terms energy: -94.335579 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -8.710 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: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -127.138859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.138859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.138859 (E_RNA) where: Base-Base interactions energy: -38.246 where: short stacking energy: -38.346 Base-Backbone interact. energy: -0.113 local terms energy: -88.780432 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -3.297 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: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -489.046827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.046827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046827 (E_RNA) where: Base-Base interactions energy: -322.996 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.026 local terms energy: -166.025190 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -45.268 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -479.077380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.077380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.077380 (E_RNA) where: Base-Base interactions energy: -319.948 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.024 local terms energy: -159.105485 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.365 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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -460.516332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.516332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.516332 (E_RNA) where: Base-Base interactions energy: -312.407 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.176 local terms energy: -147.933957 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -453.965569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.965569 (E_RNA) where: Base-Base interactions energy: -311.328 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.190 local terms energy: -142.447188 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -431.487296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.487296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.487296 (E_RNA) where: Base-Base interactions energy: -297.937 where: short stacking energy: -134.382 Base-Backbone interact. energy: -1.026 local terms energy: -132.525005 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -433.439057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.439057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.439057 (E_RNA) where: Base-Base interactions energy: -301.550 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.735 local terms energy: -131.154653 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -287.355193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.355193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.355193 (E_RNA) where: Base-Base interactions energy: -183.258 where: short stacking energy: -87.853 Base-Backbone interact. energy: -0.768 local terms energy: -103.328452 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -16.309 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -382.307646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.307646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.307646 (E_RNA) where: Base-Base interactions energy: -267.106 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.392 local terms energy: -114.809864 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -210.479153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.479153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.479153 (E_RNA) where: Base-Base interactions energy: -97.592 where: short stacking energy: -53.992 Base-Backbone interact. energy: -1.174 local terms energy: -111.712417 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -155.408896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.408896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.408896 (E_RNA) where: Base-Base interactions energy: -79.117 where: short stacking energy: -55.273 Base-Backbone interact. energy: 0.316 local terms energy: -76.607953 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -4.159 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: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -494.758039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.758039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.758039 (E_RNA) where: Base-Base interactions energy: -331.103 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.002 local terms energy: -163.653226 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -472.057705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.057705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.057705 (E_RNA) where: Base-Base interactions energy: -321.844 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.006 local terms energy: -150.208279 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -39.772 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -451.718586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.718586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.718586 (E_RNA) where: Base-Base interactions energy: -303.105 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.424 local terms energy: -148.189494 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -453.724568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.724568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.724568 (E_RNA) where: Base-Base interactions energy: -305.874 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.093 local terms energy: -147.757524 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -443.098132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.098132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.098132 (E_RNA) where: Base-Base interactions energy: -304.520 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.256 local terms energy: -138.321431 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -429.128955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.128955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.128955 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.313 local terms energy: -149.213263 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -336.834838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.834838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.834838 (E_RNA) where: Base-Base interactions energy: -218.772 where: short stacking energy: -104.246 Base-Backbone interact. energy: -0.068 local terms energy: -117.994876 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -34.760 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: 306 Temperature: 1.250000 Total energy: -282.929457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.929457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.929457 (E_RNA) where: Base-Base interactions energy: -181.100 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.675 local terms energy: -101.154397 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -18.190 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: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -211.015756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.015756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.015756 (E_RNA) where: Base-Base interactions energy: -110.194 where: short stacking energy: -55.439 Base-Backbone interact. energy: -0.468 local terms energy: -100.352983 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -4.279 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -131.157488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.157488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.157488 (E_RNA) where: Base-Base interactions energy: -56.635 where: short stacking energy: -36.674 Base-Backbone interact. energy: -1.069 local terms energy: -73.453602 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -488.017200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.017200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017200 (E_RNA) where: Base-Base interactions energy: -330.277 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.005 local terms energy: -157.734502 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -45.416 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: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -461.470124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.470124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.470124 (E_RNA) where: Base-Base interactions energy: -311.354 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.882 local terms energy: -149.234141 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.420 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: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -461.180657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.180657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.180657 (E_RNA) where: Base-Base interactions energy: -312.141 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.517 local terms energy: -148.522346 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -40.719 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -461.893178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.893178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.893178 (E_RNA) where: Base-Base interactions energy: -313.960 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.005 local terms energy: -147.927857 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -436.994225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.994225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.994225 (E_RNA) where: Base-Base interactions energy: -293.129 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.773 local terms energy: -143.092623 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -36.806 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: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -431.840135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.840135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.840135 (E_RNA) where: Base-Base interactions energy: -293.339 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.001 local terms energy: -138.499534 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -38.284 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -323.440611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.440611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.440611 (E_RNA) where: Base-Base interactions energy: -208.132 where: short stacking energy: -91.844 Base-Backbone interact. energy: 0.502 local terms energy: -115.809855 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -289.694297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.694297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694297 (E_RNA) where: Base-Base interactions energy: -186.454 where: short stacking energy: -71.354 Base-Backbone interact. energy: 1.175 local terms energy: -104.414521 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -207.093400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.093400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.093400 (E_RNA) where: Base-Base interactions energy: -106.161 where: short stacking energy: -62.443 Base-Backbone interact. energy: 1.680 local terms energy: -102.612199 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -134.487690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.487690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.487690 (E_RNA) where: Base-Base interactions energy: -39.428 where: short stacking energy: -30.980 Base-Backbone interact. energy: -1.078 local terms energy: -93.981549 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: 1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -479.247729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.247729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.247729 (E_RNA) where: Base-Base interactions energy: -328.951 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.027 local terms energy: -150.270332 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -471.974309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.974309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.974309 (E_RNA) where: Base-Base interactions energy: -315.306 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.577 local terms energy: -156.091475 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -44.744 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -455.480531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.480531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.480531 (E_RNA) where: Base-Base interactions energy: -305.006 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.070 local terms energy: -150.404746 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -456.511521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.511521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.511521 (E_RNA) where: Base-Base interactions energy: -302.780 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.013 local terms energy: -153.718836 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.061 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: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -446.986927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.986927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.986927 (E_RNA) where: Base-Base interactions energy: -307.370 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.012 local terms energy: -139.604760 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -439.882647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.882647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.882647 (E_RNA) where: Base-Base interactions energy: -290.238 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.058 local terms energy: -149.586554 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -292.395526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.395526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.395526 (E_RNA) where: Base-Base interactions energy: -187.982 where: short stacking energy: -90.291 Base-Backbone interact. energy: -0.825 local terms energy: -103.587987 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -298.143959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.143959 (E_RNA) where: Base-Base interactions energy: -186.372 where: short stacking energy: -93.537 Base-Backbone interact. energy: 0.650 local terms energy: -112.421988 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -193.310455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.310455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.310455 (E_RNA) where: Base-Base interactions energy: -100.988 where: short stacking energy: -65.102 Base-Backbone interact. energy: -0.466 local terms energy: -91.856621 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -136.270824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.270824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.270824 (E_RNA) where: Base-Base interactions energy: -68.611 where: short stacking energy: -40.673 Base-Backbone interact. energy: -0.016 local terms energy: -67.643120 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: 3.723 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: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -464.378268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.378268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.378268 (E_RNA) where: Base-Base interactions energy: -314.606 where: short stacking energy: -152.843 Base-Backbone interact. energy: 3.232 local terms energy: -153.004624 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -46.091 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: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -474.356516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.356516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.356516 (E_RNA) where: Base-Base interactions energy: -313.772 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.033 local terms energy: -160.551134 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -44.702 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -458.998299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.998299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.998299 (E_RNA) where: Base-Base interactions energy: -310.017 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.075 local terms energy: -148.906219 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -39.262 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: 309 Temperature: 1.050000 Total energy: -444.109888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.109888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.109888 (E_RNA) where: Base-Base interactions energy: -294.207 where: short stacking energy: -135.483 Base-Backbone interact. energy: -0.128 local terms energy: -149.774644 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -421.774332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.774332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.774332 (E_RNA) where: Base-Base interactions energy: -285.020 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.010 local terms energy: -136.744150 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -422.494975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.494975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.494975 (E_RNA) where: Base-Base interactions energy: -283.443 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.684 local terms energy: -138.367994 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -309.327146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.327146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.327146 (E_RNA) where: Base-Base interactions energy: -177.729 where: short stacking energy: -97.252 Base-Backbone interact. energy: -1.089 local terms energy: -130.509924 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -291.454433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.454433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.454433 (E_RNA) where: Base-Base interactions energy: -180.287 where: short stacking energy: -84.233 Base-Backbone interact. energy: -0.702 local terms energy: -110.465336 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -206.316782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.316782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.316782 (E_RNA) where: Base-Base interactions energy: -104.867 where: short stacking energy: -61.134 Base-Backbone interact. energy: -1.546 local terms energy: -99.903192 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.786 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -127.022718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.022718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.022718 (E_RNA) where: Base-Base interactions energy: -34.765 where: short stacking energy: -33.685 Base-Backbone interact. energy: -0.337 local terms energy: -91.919971 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -480.013060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.013060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.013060 (E_RNA) where: Base-Base interactions energy: -325.577 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.012 local terms energy: -154.424061 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -47.867 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -473.199178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.199178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199178 (E_RNA) where: Base-Base interactions energy: -323.872 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.356 local terms energy: -148.971573 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.279 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: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -459.225471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.225471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.225471 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.271 local terms energy: -155.218680 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -41.362 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -450.385033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.385033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.385033 (E_RNA) where: Base-Base interactions energy: -300.165 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.030 local terms energy: -150.190305 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -442.867242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.867242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.867242 (E_RNA) where: Base-Base interactions energy: -286.929 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.019 local terms energy: -155.919868 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -43.652 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -430.840700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.840700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.840700 (E_RNA) where: Base-Base interactions energy: -291.174 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.856 local terms energy: -138.810877 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.298 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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -300.303461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.303461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.303461 (E_RNA) where: Base-Base interactions energy: -179.929 where: short stacking energy: -83.173 Base-Backbone interact. energy: -0.168 local terms energy: -120.206664 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -20.882 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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -324.226485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.226485 (E_RNA) where: Base-Base interactions energy: -218.351 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.198 local terms energy: -105.676809 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -211.296273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.296273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.296273 (E_RNA) where: Base-Base interactions energy: -126.527 where: short stacking energy: -72.943 Base-Backbone interact. energy: 0.728 local terms energy: -85.497723 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -138.135211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.135211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.135211 (E_RNA) where: Base-Base interactions energy: -56.558 where: short stacking energy: -54.169 Base-Backbone interact. energy: -0.294 local terms energy: -81.283217 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -478.086175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.086175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.086175 (E_RNA) where: Base-Base interactions energy: -323.964 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.988 local terms energy: -153.134347 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -471.220093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.220093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.220093 (E_RNA) where: Base-Base interactions energy: -310.345 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.086 local terms energy: -160.789022 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -455.728637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.728637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.728637 (E_RNA) where: Base-Base interactions energy: -315.160 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.250 local terms energy: -140.318375 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -444.664602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.664602 (E_RNA) where: Base-Base interactions energy: -297.440 where: short stacking energy: -134.398 Base-Backbone interact. energy: -0.082 local terms energy: -147.142305 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -16.764 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: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -445.323379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.323379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.323379 (E_RNA) where: Base-Base interactions energy: -306.461 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.034 local terms energy: -138.828893 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -41.753 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -425.286155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.286155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.286155 (E_RNA) where: Base-Base interactions energy: -296.051 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.297 local terms energy: -128.937613 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -294.319733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.319733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.319733 (E_RNA) where: Base-Base interactions energy: -174.362 where: short stacking energy: -85.192 Base-Backbone interact. energy: 0.709 local terms energy: -120.667209 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -18.427 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -325.606778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.606778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.606778 (E_RNA) where: Base-Base interactions energy: -229.115 where: short stacking energy: -81.724 Base-Backbone interact. energy: 0.632 local terms energy: -97.123998 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -11.642 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: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -204.417933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.417933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.417933 (E_RNA) where: Base-Base interactions energy: -116.637 where: short stacking energy: -76.874 Base-Backbone interact. energy: -0.159 local terms energy: -87.622278 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -8.132 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -153.454478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.454478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.454478 (E_RNA) where: Base-Base interactions energy: -59.992 where: short stacking energy: -47.985 Base-Backbone interact. energy: -1.165 local terms energy: -92.297966 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -473.200654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.200654 (E_RNA) where: Base-Base interactions energy: -316.769 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.192 local terms energy: -156.239507 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -473.579529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.579529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.579529 (E_RNA) where: Base-Base interactions energy: -318.006 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.177 local terms energy: -155.396358 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -463.145122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.145122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.145122 (E_RNA) where: Base-Base interactions energy: -311.944 where: short stacking energy: -137.730 Base-Backbone interact. energy: -0.379 local terms energy: -150.822157 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -39.270 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: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -460.292465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.292465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.292465 (E_RNA) where: Base-Base interactions energy: -316.212 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.327 local terms energy: -143.753247 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -42.970 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: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -427.623302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.623302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.623302 (E_RNA) where: Base-Base interactions energy: -297.114 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.227 local terms energy: -130.282631 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -421.635674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.635674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.635674 (E_RNA) where: Base-Base interactions energy: -291.507 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.132 local terms energy: -129.997470 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -34.836 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -363.540594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.540594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.540594 (E_RNA) where: Base-Base interactions energy: -251.345 where: short stacking energy: -111.329 Base-Backbone interact. energy: 3.256 local terms energy: -115.451307 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.239 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -273.801576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.801576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.801576 (E_RNA) where: Base-Base interactions energy: -172.498 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.729 local terms energy: -100.574636 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -15.478 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: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -203.726479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726479 (E_RNA) where: Base-Base interactions energy: -104.112 where: short stacking energy: -62.979 Base-Backbone interact. energy: -0.308 local terms energy: -99.306046 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -5.617 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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -139.603430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.603430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.603430 (E_RNA) where: Base-Base interactions energy: -57.869 where: short stacking energy: -33.854 Base-Backbone interact. energy: -1.080 local terms energy: -80.654514 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: 6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -470.893628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.893628 (E_RNA) where: Base-Base interactions energy: -322.685 where: short stacking energy: -139.536 Base-Backbone interact. energy: -0.042 local terms energy: -148.166127 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -470.380335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.380335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.380335 (E_RNA) where: Base-Base interactions energy: -314.775 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.960 local terms energy: -154.645747 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -449.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.016625 (E_RNA) where: Base-Base interactions energy: -309.699 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.003 local terms energy: -139.314130 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -447.370794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.370794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.370794 (E_RNA) where: Base-Base interactions energy: -306.204 where: short stacking energy: -137.679 Base-Backbone interact. energy: -0.023 local terms energy: -141.143347 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.691 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -434.852914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.852914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.852914 (E_RNA) where: Base-Base interactions energy: -287.601 where: short stacking energy: -128.943 Base-Backbone interact. energy: -0.881 local terms energy: -146.371152 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.606 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -418.595249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.595249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.595249 (E_RNA) where: Base-Base interactions energy: -276.429 where: short stacking energy: -109.298 Base-Backbone interact. energy: -0.475 local terms energy: -141.691985 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.665 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: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -334.556201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.556201 (E_RNA) where: Base-Base interactions energy: -220.449 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.654 local terms energy: -113.453117 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -23.630 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -315.332498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.332498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.332498 (E_RNA) where: Base-Base interactions energy: -188.602 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.052 local terms energy: -126.679140 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -204.880845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.880845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.880845 (E_RNA) where: Base-Base interactions energy: -109.095 where: short stacking energy: -53.083 Base-Backbone interact. energy: -0.261 local terms energy: -95.524554 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -128.721339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.721339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.721339 (E_RNA) where: Base-Base interactions energy: -41.844 where: short stacking energy: -41.135 Base-Backbone interact. energy: -0.737 local terms energy: -86.140091 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -478.259921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.259921 (E_RNA) where: Base-Base interactions energy: -318.120 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.012 local terms energy: -160.127194 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -468.974329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.974329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.974329 (E_RNA) where: Base-Base interactions energy: -313.878 where: short stacking energy: -141.393 Base-Backbone interact. energy: -0.660 local terms energy: -154.436272 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -467.600487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.600487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600487 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.325 local terms energy: -148.089223 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -40.777 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -445.861997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.861997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.861997 (E_RNA) where: Base-Base interactions energy: -304.442 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.025 local terms energy: -141.395394 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -440.071357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.071357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.071357 (E_RNA) where: Base-Base interactions energy: -295.593 where: short stacking energy: -131.362 Base-Backbone interact. energy: -0.059 local terms energy: -144.419083 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.486 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -429.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.577194 (E_RNA) where: Base-Base interactions energy: -296.945 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.145 local terms energy: -132.486951 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -15.097 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: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -338.278799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.278799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.278799 (E_RNA) where: Base-Base interactions energy: -221.013 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.646 local terms energy: -116.619675 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -287.285262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.285262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.285262 (E_RNA) where: Base-Base interactions energy: -174.887 where: short stacking energy: -91.279 Base-Backbone interact. energy: 3.221 local terms energy: -115.619345 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -23.753 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -202.796587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.796587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.796587 (E_RNA) where: Base-Base interactions energy: -104.092 where: short stacking energy: -61.226 Base-Backbone interact. energy: -1.321 local terms energy: -97.382752 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -7.964 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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -142.207378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.207378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.207378 (E_RNA) where: Base-Base interactions energy: -49.455 where: short stacking energy: -49.822 Base-Backbone interact. energy: -0.670 local terms energy: -92.082726 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -486.886943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.886943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.886943 (E_RNA) where: Base-Base interactions energy: -329.854 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.151 local terms energy: -156.881893 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -473.589246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.589246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589246 (E_RNA) where: Base-Base interactions energy: -315.141 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.019 local terms energy: -158.429434 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -44.320 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -459.537521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.537521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.537521 (E_RNA) where: Base-Base interactions energy: -306.772 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.005 local terms energy: -152.759842 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -45.284 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: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -447.112229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.112229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.112229 (E_RNA) where: Base-Base interactions energy: -297.149 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.090 local terms energy: -149.873723 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -429.842323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.842323 (E_RNA) where: Base-Base interactions energy: -285.647 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.666 local terms energy: -143.530137 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -31.578 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -429.562653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.562653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.562653 (E_RNA) where: Base-Base interactions energy: -287.622 where: short stacking energy: -127.367 Base-Backbone interact. energy: -0.869 local terms energy: -141.072187 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.173 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: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -320.885924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.885924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.885924 (E_RNA) where: Base-Base interactions energy: -213.078 where: short stacking energy: -87.074 Base-Backbone interact. energy: 1.694 local terms energy: -109.501603 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -283.594808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.594808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.594808 (E_RNA) where: Base-Base interactions energy: -178.805 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.157 local terms energy: -104.632517 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -19.600 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -210.396278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.396278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.396278 (E_RNA) where: Base-Base interactions energy: -121.571 where: short stacking energy: -71.970 Base-Backbone interact. energy: -1.952 local terms energy: -86.873520 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -6.881 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: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -136.430287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.430287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.430287 (E_RNA) where: Base-Base interactions energy: -47.851 where: short stacking energy: -30.585 Base-Backbone interact. energy: -1.425 local terms energy: -87.154446 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -13.218 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -483.527092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.527092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.527092 (E_RNA) where: Base-Base interactions energy: -321.419 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.021 local terms energy: -162.086311 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -472.300589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.300589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300589 (E_RNA) where: Base-Base interactions energy: -326.080 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.044 local terms energy: -146.176440 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -465.073511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.073511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.073511 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.027 local terms energy: -158.562670 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -46.196 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -443.360991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.360991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.360991 (E_RNA) where: Base-Base interactions energy: -297.358 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.003 local terms energy: -145.999903 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -36.739 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -434.999042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.999042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.999042 (E_RNA) where: Base-Base interactions energy: -295.921 where: short stacking energy: -125.166 Base-Backbone interact. energy: -0.295 local terms energy: -138.782751 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.740 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -425.763585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.763585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.763585 (E_RNA) where: Base-Base interactions energy: -295.109 where: short stacking energy: -132.512 Base-Backbone interact. energy: -1.499 local terms energy: -129.156414 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -13.899 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: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -312.288305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.288305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.288305 (E_RNA) where: Base-Base interactions energy: -195.072 where: short stacking energy: -93.652 Base-Backbone interact. energy: 0.333 local terms energy: -117.549317 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -282.049049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.049049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.049049 (E_RNA) where: Base-Base interactions energy: -171.829 where: short stacking energy: -71.314 Base-Backbone interact. energy: 1.636 local terms energy: -111.856932 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.174 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -211.380204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.380204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.380204 (E_RNA) where: Base-Base interactions energy: -118.869 where: short stacking energy: -64.070 Base-Backbone interact. energy: -1.728 local terms energy: -90.783038 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -135.438265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.438265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.438265 (E_RNA) where: Base-Base interactions energy: -50.630 where: short stacking energy: -40.030 Base-Backbone interact. energy: -1.660 local terms energy: -83.148027 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: 0.537 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: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -484.117892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.117892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.117892 (E_RNA) where: Base-Base interactions energy: -324.364 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.547 local terms energy: -159.207250 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -465.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.337878 (E_RNA) where: Base-Base interactions energy: -309.214 where: short stacking energy: -138.774 Base-Backbone interact. energy: -1.006 local terms energy: -155.117936 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -461.320175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.320175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.320175 (E_RNA) where: Base-Base interactions energy: -313.268 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.355 local terms energy: -147.697991 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -461.053762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.053762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.053762 (E_RNA) where: Base-Base interactions energy: -307.298 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.302 local terms energy: -153.453141 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -447.275565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.275565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.275565 (E_RNA) where: Base-Base interactions energy: -310.665 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.318 local terms energy: -136.292640 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -36.885 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -429.288486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.288486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.288486 (E_RNA) where: Base-Base interactions energy: -285.839 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.517 local terms energy: -142.931922 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -299.371725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.371725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.371725 (E_RNA) where: Base-Base interactions energy: -182.576 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.209 local terms energy: -116.586834 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -21.745 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -283.226129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.226129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.226129 (E_RNA) where: Base-Base interactions energy: -185.672 where: short stacking energy: -92.873 Base-Backbone interact. energy: 0.634 local terms energy: -98.187416 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -1.410 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -224.383197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.383197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.383197 (E_RNA) where: Base-Base interactions energy: -119.208 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.335 local terms energy: -104.840113 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -132.393934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.393934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.393934 (E_RNA) where: Base-Base interactions energy: -50.061 where: short stacking energy: -30.938 Base-Backbone interact. energy: -1.039 local terms energy: -81.293838 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -476.577407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.577407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.577407 (E_RNA) where: Base-Base interactions energy: -321.735 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.005 local terms energy: -154.837702 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -470.771592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.771592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.771592 (E_RNA) where: Base-Base interactions energy: -315.734 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.487 local terms energy: -154.550048 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -462.337169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.337169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.337169 (E_RNA) where: Base-Base interactions energy: -313.369 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.114 local terms energy: -148.854739 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -456.890053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.890053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.890053 (E_RNA) where: Base-Base interactions energy: -309.415 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.012 local terms energy: -147.462856 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -415.663355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.663355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.663355 (E_RNA) where: Base-Base interactions energy: -289.329 where: short stacking energy: -129.113 Base-Backbone interact. energy: 0.044 local terms energy: -126.378554 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -423.046043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.046043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.046043 (E_RNA) where: Base-Base interactions energy: -293.356 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.308 local terms energy: -129.382424 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -290.973002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.973002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.973002 (E_RNA) where: Base-Base interactions energy: -194.088 where: short stacking energy: -87.347 Base-Backbone interact. energy: 3.627 local terms energy: -100.512051 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -15.044 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: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -278.046474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.046474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.046474 (E_RNA) where: Base-Base interactions energy: -165.079 where: short stacking energy: -74.796 Base-Backbone interact. energy: -0.242 local terms energy: -112.725243 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -211.775743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.775743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.775743 (E_RNA) where: Base-Base interactions energy: -114.306 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.470 local terms energy: -97.000016 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -10.438 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -143.325969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.325969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.325969 (E_RNA) where: Base-Base interactions energy: -53.218 where: short stacking energy: -45.694 Base-Backbone interact. energy: -1.193 local terms energy: -88.914728 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -474.591238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.591238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.591238 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.621 local terms energy: -154.845376 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.657 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -464.741901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.741901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.741901 (E_RNA) where: Base-Base interactions energy: -317.643 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.037 local terms energy: -147.062310 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -42.943 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -457.682094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.682094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.682094 (E_RNA) where: Base-Base interactions energy: -307.511 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.369 local terms energy: -149.802203 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -459.228838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.228838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.228838 (E_RNA) where: Base-Base interactions energy: -315.211 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.010 local terms energy: -144.007389 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -436.032288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.032288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.032288 (E_RNA) where: Base-Base interactions energy: -301.410 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.008 local terms energy: -134.613563 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -432.404010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.404010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.404010 (E_RNA) where: Base-Base interactions energy: -288.653 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.047 local terms energy: -143.704403 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -308.816789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.816789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.816789 (E_RNA) where: Base-Base interactions energy: -189.902 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.401 local terms energy: -118.513676 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -251.711314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.711314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.711314 (E_RNA) where: Base-Base interactions energy: -149.497 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.208 local terms energy: -102.006345 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -208.906260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.906260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.906260 (E_RNA) where: Base-Base interactions energy: -113.240 where: short stacking energy: -65.037 Base-Backbone interact. energy: -0.257 local terms energy: -95.409324 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -131.141237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.141237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.141237 (E_RNA) where: Base-Base interactions energy: -55.795 where: short stacking energy: -42.875 Base-Backbone interact. energy: 0.172 local terms energy: -75.518277 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -4.007 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -478.810039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.810039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.810039 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.413 local terms energy: -160.593480 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -459.291449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.291449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.291449 (E_RNA) where: Base-Base interactions energy: -308.261 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.109 local terms energy: -150.921940 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -470.298628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.298628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.298628 (E_RNA) where: Base-Base interactions energy: -313.732 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.352 local terms energy: -156.215015 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -440.898670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.898670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.898670 (E_RNA) where: Base-Base interactions energy: -293.467 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.007 local terms energy: -147.424034 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.010 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -440.524524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.524524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.524524 (E_RNA) where: Base-Base interactions energy: -299.290 where: short stacking energy: -138.407 Base-Backbone interact. energy: -0.335 local terms energy: -140.900016 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -36.362 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -424.265980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.265980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.265980 (E_RNA) where: Base-Base interactions energy: -286.849 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.265 local terms energy: -137.152012 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -308.392850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.392850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.392850 (E_RNA) where: Base-Base interactions energy: -206.966 where: short stacking energy: -95.482 Base-Backbone interact. energy: -0.321 local terms energy: -101.105763 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -20.742 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: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -284.671629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.671629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.671629 (E_RNA) where: Base-Base interactions energy: -186.064 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.228 local terms energy: -98.378971 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -16.728 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: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -209.290819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.290819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.290819 (E_RNA) where: Base-Base interactions energy: -107.708 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.445 local terms energy: -101.137983 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -11.205 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -126.470186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.470186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.470186 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -39.390 Base-Backbone interact. energy: -0.853 local terms energy: -83.516286 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -485.634930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.634930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.634930 (E_RNA) where: Base-Base interactions energy: -326.763 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.014 local terms energy: -158.858611 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -22.333 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -477.761169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.761169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.761169 (E_RNA) where: Base-Base interactions energy: -308.698 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.044 local terms energy: -169.018434 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -45.013 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -463.281157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.281157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.281157 (E_RNA) where: Base-Base interactions energy: -308.274 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.559 local terms energy: -154.448147 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -435.640485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.640485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.640485 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -130.747 Base-Backbone interact. energy: -0.066 local terms energy: -142.615138 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -39.809 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -431.536421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.536421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.536421 (E_RNA) where: Base-Base interactions energy: -303.161 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.006 local terms energy: -128.369310 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -427.851190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.851190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.851190 (E_RNA) where: Base-Base interactions energy: -296.814 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.113 local terms energy: -130.923699 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -38.363 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -310.750620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.750620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.750620 (E_RNA) where: Base-Base interactions energy: -204.989 where: short stacking energy: -86.164 Base-Backbone interact. energy: -0.326 local terms energy: -105.435480 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -288.922689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.922689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.922689 (E_RNA) where: Base-Base interactions energy: -178.684 where: short stacking energy: -81.158 Base-Backbone interact. energy: 0.079 local terms energy: -110.317744 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -19.196 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -214.265952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.265952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.265952 (E_RNA) where: Base-Base interactions energy: -123.362 where: short stacking energy: -51.725 Base-Backbone interact. energy: -0.474 local terms energy: -90.430480 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -122.758966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.758966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.758966 (E_RNA) where: Base-Base interactions energy: -39.736 where: short stacking energy: -37.943 Base-Backbone interact. energy: -0.405 local terms energy: -82.618432 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -5.719 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -468.617449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.617449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.617449 (E_RNA) where: Base-Base interactions energy: -317.449 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.143 local terms energy: -151.025492 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -37.870 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -478.196238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.196238 (E_RNA) where: Base-Base interactions energy: -324.658 where: short stacking energy: -146.750 Base-Backbone interact. energy: -1.312 local terms energy: -152.226700 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -45.539 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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -453.216308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.216308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.216308 (E_RNA) where: Base-Base interactions energy: -304.843 where: short stacking energy: -141.003 Base-Backbone interact. energy: -0.001 local terms energy: -148.372260 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -44.750 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -436.175692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.175692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.175692 (E_RNA) where: Base-Base interactions energy: -297.127 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.675 local terms energy: -138.373656 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -29.804 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -435.695347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.695347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.695347 (E_RNA) where: Base-Base interactions energy: -296.072 where: short stacking energy: -129.632 Base-Backbone interact. energy: -1.434 local terms energy: -138.189746 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.050 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -443.195679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.195679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.195679 (E_RNA) where: Base-Base interactions energy: -299.877 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.056 local terms energy: -143.263214 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -297.707959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.707959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.707959 (E_RNA) where: Base-Base interactions energy: -192.319 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.588 local terms energy: -104.800823 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -17.087 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: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -277.140011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.140011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.140011 (E_RNA) where: Base-Base interactions energy: -182.135 where: short stacking energy: -65.757 Base-Backbone interact. energy: 4.648 local terms energy: -99.653184 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -8.582 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -205.351252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.351252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.351252 (E_RNA) where: Base-Base interactions energy: -102.519 where: short stacking energy: -56.783 Base-Backbone interact. energy: -1.294 local terms energy: -101.538313 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -143.730988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.730988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.730988 (E_RNA) where: Base-Base interactions energy: -68.393 where: short stacking energy: -44.356 Base-Backbone interact. energy: 1.298 local terms energy: -76.636542 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: 1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -473.098500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.098500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.098500 (E_RNA) where: Base-Base interactions energy: -312.563 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.312 local terms energy: -160.223852 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -40.009 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -471.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.433200 (E_RNA) where: Base-Base interactions energy: -314.199 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.053 local terms energy: -157.181333 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -455.603532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.603532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.603532 (E_RNA) where: Base-Base interactions energy: -303.595 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.002 local terms energy: -152.006266 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -47.906 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -455.446427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.446427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.446427 (E_RNA) where: Base-Base interactions energy: -313.272 where: short stacking energy: -150.212 Base-Backbone interact. energy: 0.126 local terms energy: -142.300108 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -40.167 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: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -436.369353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.369353 (E_RNA) where: Base-Base interactions energy: -314.795 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.233 local terms energy: -121.341501 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -426.904952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.904952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.904952 (E_RNA) where: Base-Base interactions energy: -294.269 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.063 local terms energy: -132.572251 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -229.687429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.687429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.687429 (E_RNA) where: Base-Base interactions energy: -140.587 where: short stacking energy: -74.809 Base-Backbone interact. energy: -1.165 local terms energy: -87.935073 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -265.062227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.062227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.062227 (E_RNA) where: Base-Base interactions energy: -169.164 where: short stacking energy: -77.133 Base-Backbone interact. energy: -0.259 local terms energy: -95.639914 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -210.916027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.916027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.916027 (E_RNA) where: Base-Base interactions energy: -117.683 where: short stacking energy: -54.843 Base-Backbone interact. energy: -1.302 local terms energy: -91.930867 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -122.161030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.161030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.161030 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -28.353 Base-Backbone interact. energy: -0.620 local terms energy: -77.599422 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: 6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -471.938105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.938105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.938105 (E_RNA) where: Base-Base interactions energy: -317.923 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.057 local terms energy: -153.958076 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -470.507218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.507218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.507218 (E_RNA) where: Base-Base interactions energy: -314.037 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.761 local terms energy: -155.710134 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -43.770 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -446.262236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.262236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.262236 (E_RNA) where: Base-Base interactions energy: -299.820 where: short stacking energy: -124.812 Base-Backbone interact. energy: -0.099 local terms energy: -146.343544 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -33.904 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -458.563947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.563947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.563947 (E_RNA) where: Base-Base interactions energy: -308.981 where: short stacking energy: -141.406 Base-Backbone interact. energy: 1.664 local terms energy: -151.246818 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -44.878 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -454.805103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.805103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.805103 (E_RNA) where: Base-Base interactions energy: -310.303 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.356 local terms energy: -144.145247 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -431.017061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.017061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.017061 (E_RNA) where: Base-Base interactions energy: -285.681 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.013 local terms energy: -145.322692 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -42.585 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: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -281.659823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.659823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.659823 (E_RNA) where: Base-Base interactions energy: -181.819 where: short stacking energy: -85.638 Base-Backbone interact. energy: -0.752 local terms energy: -99.088799 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -18.945 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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -218.907103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.907103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.907103 (E_RNA) where: Base-Base interactions energy: -115.375 where: short stacking energy: -60.986 Base-Backbone interact. energy: -0.249 local terms energy: -103.283073 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -7.699 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -204.680066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.680066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.680066 (E_RNA) where: Base-Base interactions energy: -105.607 where: short stacking energy: -53.020 Base-Backbone interact. energy: 0.164 local terms energy: -99.237663 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -8.616 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -133.813308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.813308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.813308 (E_RNA) where: Base-Base interactions energy: -40.324 where: short stacking energy: -37.334 Base-Backbone interact. energy: -0.127 local terms energy: -93.361392 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -483.403258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403258 (E_RNA) where: Base-Base interactions energy: -319.347 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.752 local terms energy: -163.303911 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -481.877350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.877350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.877350 (E_RNA) where: Base-Base interactions energy: -322.561 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.016 local terms energy: -159.299987 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.978 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -462.167931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.167931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.167931 (E_RNA) where: Base-Base interactions energy: -312.996 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.076 local terms energy: -149.095875 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -460.235619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.235619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.235619 (E_RNA) where: Base-Base interactions energy: -315.877 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.509 local terms energy: -143.849115 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -436.115986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.115986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.115986 (E_RNA) where: Base-Base interactions energy: -294.049 where: short stacking energy: -127.804 Base-Backbone interact. energy: 0.468 local terms energy: -142.535279 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -444.010563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.010563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.010563 (E_RNA) where: Base-Base interactions energy: -306.490 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.008 local terms energy: -137.512821 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -37.401 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -285.922055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.922055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.922055 (E_RNA) where: Base-Base interactions energy: -175.277 where: short stacking energy: -79.229 Base-Backbone interact. energy: -1.125 local terms energy: -109.520132 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -262.967062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.967062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.967062 (E_RNA) where: Base-Base interactions energy: -158.778 where: short stacking energy: -86.493 Base-Backbone interact. energy: 0.129 local terms energy: -104.318117 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -171.716802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.716802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.716802 (E_RNA) where: Base-Base interactions energy: -89.027 where: short stacking energy: -49.547 Base-Backbone interact. energy: -1.214 local terms energy: -81.475194 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -131.427112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.427112 (E_RNA) where: Base-Base interactions energy: -70.058 where: short stacking energy: -18.238 Base-Backbone interact. energy: -0.146 local terms energy: -61.223281 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: 8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -484.832883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.832883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.832883 (E_RNA) where: Base-Base interactions energy: -317.656 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.109 local terms energy: -167.068367 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -472.622797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.622797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.622797 (E_RNA) where: Base-Base interactions energy: -316.889 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.644 local terms energy: -155.089606 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -457.300677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.300677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.300677 (E_RNA) where: Base-Base interactions energy: -311.635 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.240 local terms energy: -145.425013 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -38.562 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -452.006271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.006271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.006271 (E_RNA) where: Base-Base interactions energy: -311.377 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.899 local terms energy: -139.729696 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -447.750572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.750572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.750572 (E_RNA) where: Base-Base interactions energy: -308.169 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.373 local terms energy: -139.208318 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -42.130 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -432.353665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.353665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.353665 (E_RNA) where: Base-Base interactions energy: -294.761 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.005 local terms energy: -137.587669 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -290.518231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.518231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.518231 (E_RNA) where: Base-Base interactions energy: -171.100 where: short stacking energy: -78.825 Base-Backbone interact. energy: -0.316 local terms energy: -119.102287 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -249.542087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.542087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.542087 (E_RNA) where: Base-Base interactions energy: -141.869 where: short stacking energy: -73.135 Base-Backbone interact. energy: -0.779 local terms energy: -106.894552 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -142.967976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.967976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.967976 (E_RNA) where: Base-Base interactions energy: -62.810 where: short stacking energy: -60.420 Base-Backbone interact. energy: 0.458 local terms energy: -80.616493 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -153.748285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.748285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.748285 (E_RNA) where: Base-Base interactions energy: -59.185 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.471 local terms energy: -94.093142 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -11.617 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -488.183361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.183361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.183361 (E_RNA) where: Base-Base interactions energy: -330.049 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.160 local terms energy: -157.973890 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -475.795617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.795617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.795617 (E_RNA) where: Base-Base interactions energy: -325.370 where: short stacking energy: -155.042 Base-Backbone interact. energy: 0.190 local terms energy: -150.614883 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -467.541894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.541894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.541894 (E_RNA) where: Base-Base interactions energy: -326.608 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.149 local terms energy: -140.784859 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -14.288 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -444.540086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.540086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.540086 (E_RNA) where: Base-Base interactions energy: -315.502 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.398 local terms energy: -128.640610 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -442.879540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.879540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.879540 (E_RNA) where: Base-Base interactions energy: -307.442 where: short stacking energy: -132.198 Base-Backbone interact. energy: 1.053 local terms energy: -136.490597 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -14.170 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: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -430.492120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.492120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.492120 (E_RNA) where: Base-Base interactions energy: -289.546 where: short stacking energy: -125.872 Base-Backbone interact. energy: -0.553 local terms energy: -140.393326 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -288.839686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.839686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.839686 (E_RNA) where: Base-Base interactions energy: -172.231 where: short stacking energy: -84.716 Base-Backbone interact. energy: -0.145 local terms energy: -116.463671 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -237.562260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.562260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.562260 (E_RNA) where: Base-Base interactions energy: -140.904 where: short stacking energy: -76.882 Base-Backbone interact. energy: 1.434 local terms energy: -98.092075 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -143.733954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.733954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.733954 (E_RNA) where: Base-Base interactions energy: -53.694 where: short stacking energy: -44.004 Base-Backbone interact. energy: 0.412 local terms energy: -90.452172 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -140.790108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.790108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.790108 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -43.558 Base-Backbone interact. energy: -1.394 local terms energy: -74.195284 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -476.823020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.823020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.823020 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.294 local terms energy: -154.674342 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -473.505431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.505431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.505431 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.004 local terms energy: -147.370848 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -461.446052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.446052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.446052 (E_RNA) where: Base-Base interactions energy: -314.847 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.690 local terms energy: -145.909558 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -446.377394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.377394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.377394 (E_RNA) where: Base-Base interactions energy: -294.705 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.748 local terms energy: -150.924015 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.986 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -445.804336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.804336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.804336 (E_RNA) where: Base-Base interactions energy: -306.974 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.387 local terms energy: -138.442684 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -37.843 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: 328 Temperature: 1.150000 Total energy: -440.471449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.471449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.471449 (E_RNA) where: Base-Base interactions energy: -295.948 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.293 local terms energy: -144.230782 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -41.695 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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -302.074549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.074549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.074549 (E_RNA) where: Base-Base interactions energy: -182.857 where: short stacking energy: -93.730 Base-Backbone interact. energy: -0.064 local terms energy: -119.152781 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -21.476 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -245.692697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.692697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.692697 (E_RNA) where: Base-Base interactions energy: -148.033 where: short stacking energy: -70.994 Base-Backbone interact. energy: -1.118 local terms energy: -96.541516 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -141.688760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.688760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.688760 (E_RNA) where: Base-Base interactions energy: -47.329 where: short stacking energy: -47.329 Base-Backbone interact. energy: 1.005 local terms energy: -95.364174 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -139.074390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.074390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.074390 (E_RNA) where: Base-Base interactions energy: -47.714 where: short stacking energy: -47.714 Base-Backbone interact. energy: -0.165 local terms energy: -91.196157 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -14.470 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -480.737330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.737330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.737330 (E_RNA) where: Base-Base interactions energy: -321.204 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.084 local terms energy: -159.449589 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.574 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -476.435373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.435373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.435373 (E_RNA) where: Base-Base interactions energy: -323.567 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.110 local terms energy: -152.758684 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -449.300674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.300674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.300674 (E_RNA) where: Base-Base interactions energy: -299.318 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.338 local terms energy: -149.644114 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -442.475180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.475180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.475180 (E_RNA) where: Base-Base interactions energy: -305.150 where: short stacking energy: -137.713 Base-Backbone interact. energy: -0.026 local terms energy: -137.298663 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.372 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -434.139231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.139231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.139231 (E_RNA) where: Base-Base interactions energy: -290.725 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.077 local terms energy: -143.336687 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.578 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: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -424.268351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.268351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.268351 (E_RNA) where: Base-Base interactions energy: -280.551 where: short stacking energy: -129.490 Base-Backbone interact. energy: -0.407 local terms energy: -143.310725 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.681 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -277.672697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.672697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.672697 (E_RNA) where: Base-Base interactions energy: -166.183 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.246 local terms energy: -111.244139 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -206.328414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.328414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.328414 (E_RNA) where: Base-Base interactions energy: -114.361 where: short stacking energy: -53.781 Base-Backbone interact. energy: -1.428 local terms energy: -90.539056 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -134.742381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.742381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.742381 (E_RNA) where: Base-Base interactions energy: -33.822 where: short stacking energy: -33.822 Base-Backbone interact. energy: 0.753 local terms energy: -101.673055 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -14.020 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: 329 Temperature: 1.350000 Total energy: -136.808230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.808230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.808230 (E_RNA) where: Base-Base interactions energy: -49.896 where: short stacking energy: -46.314 Base-Backbone interact. energy: -0.495 local terms energy: -86.417319 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -479.046899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.046899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.046899 (E_RNA) where: Base-Base interactions energy: -322.498 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.080 local terms energy: -156.468809 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -40.935 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -469.969907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.969907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.969907 (E_RNA) where: Base-Base interactions energy: -315.270 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.120 local terms energy: -154.579225 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -462.910759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.910759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.910759 (E_RNA) where: Base-Base interactions energy: -313.813 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.516 local terms energy: -148.581327 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -44.461 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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -461.442852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.442852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442852 (E_RNA) where: Base-Base interactions energy: -309.067 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.133 local terms energy: -152.243781 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -48.855 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -440.811402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.811402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.811402 (E_RNA) where: Base-Base interactions energy: -309.828 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.848 local terms energy: -130.134998 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -428.130431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.130431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.130431 (E_RNA) where: Base-Base interactions energy: -287.570 where: short stacking energy: -123.930 Base-Backbone interact. energy: 1.543 local terms energy: -142.103005 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -34.229 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -297.637052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.637052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.637052 (E_RNA) where: Base-Base interactions energy: -181.459 where: short stacking energy: -95.557 Base-Backbone interact. energy: -0.081 local terms energy: -116.096671 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -213.318018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.318018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.318018 (E_RNA) where: Base-Base interactions energy: -109.959 where: short stacking energy: -59.923 Base-Backbone interact. energy: 2.337 local terms energy: -105.695985 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -14.981 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: 330 Temperature: 1.300000 Total energy: -148.683873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.683873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.683873 (E_RNA) where: Base-Base interactions energy: -60.152 where: short stacking energy: -51.211 Base-Backbone interact. energy: -0.914 local terms energy: -87.617233 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -142.008661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.008661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.008661 (E_RNA) where: Base-Base interactions energy: -47.747 where: short stacking energy: -38.890 Base-Backbone interact. energy: 5.487 local terms energy: -99.748817 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -480.440723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.440723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.440723 (E_RNA) where: Base-Base interactions energy: -319.794 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.496 local terms energy: -160.151174 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -44.352 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -474.303647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303647 (E_RNA) where: Base-Base interactions energy: -314.840 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.093 local terms energy: -159.370682 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -43.453 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -455.912118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.912118 (E_RNA) where: Base-Base interactions energy: -300.634 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.191 local terms energy: -155.087487 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -442.203241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.203241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.203241 (E_RNA) where: Base-Base interactions energy: -293.598 where: short stacking energy: -133.424 Base-Backbone interact. energy: -1.126 local terms energy: -147.479141 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -418.105980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.105980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.105980 (E_RNA) where: Base-Base interactions energy: -274.975 where: short stacking energy: -130.630 Base-Backbone interact. energy: -0.025 local terms energy: -143.106542 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -424.516667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.516667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.516667 (E_RNA) where: Base-Base interactions energy: -280.329 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.115 local terms energy: -144.073194 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -23.118 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -274.149614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.149614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.149614 (E_RNA) where: Base-Base interactions energy: -166.936 where: short stacking energy: -81.752 Base-Backbone interact. energy: -0.670 local terms energy: -106.543539 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -229.468648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.468648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.468648 (E_RNA) where: Base-Base interactions energy: -135.153 where: short stacking energy: -69.129 Base-Backbone interact. energy: 0.877 local terms energy: -95.192401 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -11.233 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -146.875081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.875081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.875081 (E_RNA) where: Base-Base interactions energy: -55.657 where: short stacking energy: -39.092 Base-Backbone interact. energy: 0.325 local terms energy: -91.543470 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -136.505975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.505975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.505975 (E_RNA) where: Base-Base interactions energy: -53.495 where: short stacking energy: -41.646 Base-Backbone interact. energy: -0.778 local terms energy: -82.232354 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -488.759833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.759833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.759833 (E_RNA) where: Base-Base interactions energy: -325.405 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.022 local terms energy: -163.333080 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -470.573463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.573463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.573463 (E_RNA) where: Base-Base interactions energy: -314.847 where: short stacking energy: -156.313 Base-Backbone interact. energy: -1.160 local terms energy: -154.566234 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -41.708 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -453.722714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.722714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.722714 (E_RNA) where: Base-Base interactions energy: -306.014 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.322 local terms energy: -147.386738 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -444.520706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.520706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.520706 (E_RNA) where: Base-Base interactions energy: -309.594 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.109 local terms energy: -134.817130 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -36.430 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -438.855469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.855469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.855469 (E_RNA) where: Base-Base interactions energy: -291.109 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.676 local terms energy: -147.070504 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -430.596279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.596279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.596279 (E_RNA) where: Base-Base interactions energy: -291.645 where: short stacking energy: -128.441 Base-Backbone interact. energy: 1.007 local terms energy: -139.957530 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -305.282993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.282993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.282993 (E_RNA) where: Base-Base interactions energy: -197.183 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.185 local terms energy: -107.915470 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -227.692190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.692190 (E_RNA) where: Base-Base interactions energy: -121.558 where: short stacking energy: -62.857 Base-Backbone interact. energy: -0.208 local terms energy: -105.926816 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -138.132700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.132700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.132700 (E_RNA) where: Base-Base interactions energy: -46.793 where: short stacking energy: -42.381 Base-Backbone interact. energy: -0.442 local terms energy: -90.898224 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -147.693268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.693268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.693268 (E_RNA) where: Base-Base interactions energy: -55.473 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.351 local terms energy: -91.869140 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -482.461414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.461414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.461414 (E_RNA) where: Base-Base interactions energy: -320.462 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.891 local terms energy: -161.108611 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -46.340 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -472.152458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.152458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.152458 (E_RNA) where: Base-Base interactions energy: -317.919 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.008 local terms energy: -154.225527 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -459.181222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.181222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.181222 (E_RNA) where: Base-Base interactions energy: -309.057 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.653 local terms energy: -149.471291 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -450.706874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.706874 (E_RNA) where: Base-Base interactions energy: -308.086 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.380 local terms energy: -142.240505 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.319 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -441.801176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.801176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.801176 (E_RNA) where: Base-Base interactions energy: -291.849 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.490 local terms energy: -149.462685 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -425.941680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.941680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.941680 (E_RNA) where: Base-Base interactions energy: -282.733 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.140 local terms energy: -143.068998 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -290.469889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.469889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.469889 (E_RNA) where: Base-Base interactions energy: -184.384 where: short stacking energy: -89.191 Base-Backbone interact. energy: -0.261 local terms energy: -105.825722 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -216.339608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.339608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.339608 (E_RNA) where: Base-Base interactions energy: -121.040 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.358 local terms energy: -94.942310 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -147.830296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.830296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.830296 (E_RNA) where: Base-Base interactions energy: -66.251 where: short stacking energy: -53.884 Base-Backbone interact. energy: -0.565 local terms energy: -81.014715 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -149.201299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.201299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.201299 (E_RNA) where: Base-Base interactions energy: -44.820 where: short stacking energy: -37.237 Base-Backbone interact. energy: -0.505 local terms energy: -103.875685 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -475.608363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.608363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.608363 (E_RNA) where: Base-Base interactions energy: -306.906 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.416 local terms energy: -168.286312 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -466.562739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.562739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.562739 (E_RNA) where: Base-Base interactions energy: -310.272 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.137 local terms energy: -156.153373 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.663 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: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -451.640400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.640400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.640400 (E_RNA) where: Base-Base interactions energy: -301.759 where: short stacking energy: -132.933 Base-Backbone interact. energy: -0.337 local terms energy: -149.544083 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -457.969996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.969996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.969996 (E_RNA) where: Base-Base interactions energy: -312.050 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.111 local terms energy: -145.809226 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -428.859618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.859618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.859618 (E_RNA) where: Base-Base interactions energy: -290.704 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.023 local terms energy: -138.132070 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -433.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.356077 (E_RNA) where: Base-Base interactions energy: -292.222 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.897 local terms energy: -140.236798 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -254.939307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.939307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.939307 (E_RNA) where: Base-Base interactions energy: -147.177 where: short stacking energy: -89.969 Base-Backbone interact. energy: -0.623 local terms energy: -107.139413 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -14.559 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -273.850662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.850662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.850662 (E_RNA) where: Base-Base interactions energy: -162.462 where: short stacking energy: -83.364 Base-Backbone interact. energy: -0.970 local terms energy: -110.417944 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -19.500 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -159.223395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.223395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.223395 (E_RNA) where: Base-Base interactions energy: -65.973 where: short stacking energy: -44.700 Base-Backbone interact. energy: -0.949 local terms energy: -92.300753 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -131.559978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.559978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.559978 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -30.615 Base-Backbone interact. energy: -0.367 local terms energy: -91.542718 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: 3.042 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: 335 Temperature: 0.900000 Total energy: -472.765269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.765269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.765269 (E_RNA) where: Base-Base interactions energy: -315.189 where: short stacking energy: -144.160 Base-Backbone interact. energy: -1.864 local terms energy: -155.711929 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.371 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: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -460.711094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.711094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.711094 (E_RNA) where: Base-Base interactions energy: -314.918 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.145 local terms energy: -145.647751 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -452.008260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.008260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.008260 (E_RNA) where: Base-Base interactions energy: -308.097 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.371 local terms energy: -143.539532 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -43.457 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -450.453015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.453015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.453015 (E_RNA) where: Base-Base interactions energy: -297.356 where: short stacking energy: -137.596 Base-Backbone interact. energy: 2.987 local terms energy: -156.083663 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -42.349 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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -460.983504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.983504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.983504 (E_RNA) where: Base-Base interactions energy: -307.320 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.180 local terms energy: -153.483050 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -425.153140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.153140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.153140 (E_RNA) where: Base-Base interactions energy: -294.362 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.317 local terms energy: -130.474136 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -37.381 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -229.167786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.167786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.167786 (E_RNA) where: Base-Base interactions energy: -137.722 where: short stacking energy: -80.766 Base-Backbone interact. energy: -0.050 local terms energy: -91.395402 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -14.213 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -240.450274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.450274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.450274 (E_RNA) where: Base-Base interactions energy: -143.881 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.430 local terms energy: -96.138974 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -16.351 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -150.978800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.978800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.978800 (E_RNA) where: Base-Base interactions energy: -59.971 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.559 local terms energy: -90.448838 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -3.782 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -130.681125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.681125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.681125 (E_RNA) where: Base-Base interactions energy: -34.523 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.461 local terms energy: -95.697750 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -5.921 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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -480.892000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.892000 (E_RNA) where: Base-Base interactions energy: -330.195 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.728 local terms energy: -149.969367 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -45.448 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -469.875141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.875141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.875141 (E_RNA) where: Base-Base interactions energy: -319.025 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.096 local terms energy: -150.754236 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -458.456509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.456509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.456509 (E_RNA) where: Base-Base interactions energy: -311.387 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.000 local terms energy: -147.069526 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -433.718371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.718371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.718371 (E_RNA) where: Base-Base interactions energy: -297.676 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.269 local terms energy: -135.772855 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -38.387 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -440.444159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.444159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.444159 (E_RNA) where: Base-Base interactions energy: -300.751 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.703 local terms energy: -138.990341 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.837 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: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -420.376675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.376675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.376675 (E_RNA) where: Base-Base interactions energy: -284.393 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.616 local terms energy: -135.367057 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -21.710 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -218.264433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.264433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.264433 (E_RNA) where: Base-Base interactions energy: -101.765 where: short stacking energy: -56.695 Base-Backbone interact. energy: 0.161 local terms energy: -116.659725 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -237.429339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.429339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.429339 (E_RNA) where: Base-Base interactions energy: -121.636 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.545 local terms energy: -115.248146 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -19.243 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -147.153881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.153881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.153881 (E_RNA) where: Base-Base interactions energy: -49.046 where: short stacking energy: -44.631 Base-Backbone interact. energy: -0.131 local terms energy: -97.976952 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -0.947 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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -135.954121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.954121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.954121 (E_RNA) where: Base-Base interactions energy: -59.545 where: short stacking energy: -46.794 Base-Backbone interact. energy: 0.797 local terms energy: -77.205745 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -473.189355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.189355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.189355 (E_RNA) where: Base-Base interactions energy: -310.801 where: short stacking energy: -146.991 Base-Backbone interact. energy: -1.167 local terms energy: -161.222144 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -462.884259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.884259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.884259 (E_RNA) where: Base-Base interactions energy: -307.200 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.004 local terms energy: -155.679872 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -460.777570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.777570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.777570 (E_RNA) where: Base-Base interactions energy: -311.839 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.293 local terms energy: -148.645166 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -450.571138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.571138 (E_RNA) where: Base-Base interactions energy: -307.507 where: short stacking energy: -137.384 Base-Backbone interact. energy: -0.218 local terms energy: -142.846839 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -436.473822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.473822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.473822 (E_RNA) where: Base-Base interactions energy: -285.917 where: short stacking energy: -120.651 Base-Backbone interact. energy: -0.734 local terms energy: -149.823454 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -433.909814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.909814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.909814 (E_RNA) where: Base-Base interactions energy: -303.198 where: short stacking energy: -137.492 Base-Backbone interact. energy: -0.029 local terms energy: -130.683535 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -231.198234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.198234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.198234 (E_RNA) where: Base-Base interactions energy: -122.046 where: short stacking energy: -75.227 Base-Backbone interact. energy: -0.122 local terms energy: -109.030971 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -220.692019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.692019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.692019 (E_RNA) where: Base-Base interactions energy: -110.757 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.991 local terms energy: -108.944402 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -145.950138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.950138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.950138 (E_RNA) where: Base-Base interactions energy: -73.153 where: short stacking energy: -43.391 Base-Backbone interact. energy: -2.191 local terms energy: -70.606302 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: 4.617 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -136.825097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.825097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.825097 (E_RNA) where: Base-Base interactions energy: -54.403 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.477 local terms energy: -81.945015 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: 0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -469.954774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.954774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.954774 (E_RNA) where: Base-Base interactions energy: -322.733 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.120 local terms energy: -147.101609 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -42.922 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -464.822645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.822645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.822645 (E_RNA) where: Base-Base interactions energy: -316.497 where: short stacking energy: -140.500 Base-Backbone interact. energy: -1.514 local terms energy: -146.811092 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -458.453106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.453106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.453106 (E_RNA) where: Base-Base interactions energy: -307.076 where: short stacking energy: -137.965 Base-Backbone interact. energy: -0.135 local terms energy: -151.242345 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -446.164119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.164119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.164119 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.526 local terms energy: -141.912067 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -39.772 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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -438.056262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.056262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.056262 (E_RNA) where: Base-Base interactions energy: -292.645 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.567 local terms energy: -144.844116 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -418.107435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.107435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.107435 (E_RNA) where: Base-Base interactions energy: -298.940 where: short stacking energy: -119.176 Base-Backbone interact. energy: -0.537 local terms energy: -118.630301 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -235.985597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.985597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.985597 (E_RNA) where: Base-Base interactions energy: -150.336 where: short stacking energy: -75.830 Base-Backbone interact. energy: -0.355 local terms energy: -85.294882 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -224.650798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.650798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.650798 (E_RNA) where: Base-Base interactions energy: -118.138 where: short stacking energy: -68.344 Base-Backbone interact. energy: -1.850 local terms energy: -104.663046 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -10.260 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -160.308733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.308733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.308733 (E_RNA) where: Base-Base interactions energy: -54.394 where: short stacking energy: -49.577 Base-Backbone interact. energy: -0.322 local terms energy: -105.592218 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -14.885 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -134.962768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.962768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.962768 (E_RNA) where: Base-Base interactions energy: -47.468 where: short stacking energy: -41.041 Base-Backbone interact. energy: -1.330 local terms energy: -86.164664 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: 0.798 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -479.819263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.819263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.819263 (E_RNA) where: Base-Base interactions energy: -322.205 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.051 local terms energy: -157.563763 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -46.901 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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -464.971928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.971928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.971928 (E_RNA) where: Base-Base interactions energy: -319.795 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.965 local terms energy: -144.211687 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -448.235966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.235966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.235966 (E_RNA) where: Base-Base interactions energy: -301.485 where: short stacking energy: -133.369 Base-Backbone interact. energy: -1.514 local terms energy: -145.237136 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -452.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.018963 (E_RNA) where: Base-Base interactions energy: -308.325 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.563 local terms energy: -143.130949 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.135 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -429.615714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.615714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.615714 (E_RNA) where: Base-Base interactions energy: -291.287 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.156 local terms energy: -138.171974 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -423.773302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.773302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.773302 (E_RNA) where: Base-Base interactions energy: -288.616 where: short stacking energy: -129.223 Base-Backbone interact. energy: 0.830 local terms energy: -135.986877 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -236.430175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.430175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.430175 (E_RNA) where: Base-Base interactions energy: -135.755 where: short stacking energy: -78.803 Base-Backbone interact. energy: -1.000 local terms energy: -99.674750 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -16.416 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -223.588648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.588648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.588648 (E_RNA) where: Base-Base interactions energy: -129.476 where: short stacking energy: -69.617 Base-Backbone interact. energy: 0.000 local terms energy: -94.113047 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -138.588616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.588616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.588616 (E_RNA) where: Base-Base interactions energy: -49.437 where: short stacking energy: -42.021 Base-Backbone interact. energy: 0.282 local terms energy: -89.433482 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: 2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -134.389870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.389870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.389870 (E_RNA) where: Base-Base interactions energy: -49.329 where: short stacking energy: -32.269 Base-Backbone interact. energy: -1.164 local terms energy: -83.896318 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: 7.960 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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -481.173147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.173147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.173147 (E_RNA) where: Base-Base interactions energy: -321.687 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.695 local terms energy: -158.790769 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -462.123464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.123464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.123464 (E_RNA) where: Base-Base interactions energy: -312.130 where: short stacking energy: -136.695 Base-Backbone interact. energy: -0.644 local terms energy: -149.349031 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -40.040 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: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -457.491507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.491507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.491507 (E_RNA) where: Base-Base interactions energy: -316.020 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.843 local terms energy: -140.628214 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -453.788477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.788477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.788477 (E_RNA) where: Base-Base interactions energy: -309.123 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.164 local terms energy: -144.502016 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -14.855 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: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -423.643822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.643822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.643822 (E_RNA) where: Base-Base interactions energy: -289.379 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.224 local terms energy: -134.040705 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -32.670 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -434.028166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.028166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.028166 (E_RNA) where: Base-Base interactions energy: -285.597 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.003 local terms energy: -148.428151 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.756 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -247.956257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.956257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.956257 (E_RNA) where: Base-Base interactions energy: -143.277 where: short stacking energy: -73.335 Base-Backbone interact. energy: 1.081 local terms energy: -105.760115 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -17.304 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -227.473991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.473991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.473991 (E_RNA) where: Base-Base interactions energy: -131.686 where: short stacking energy: -70.443 Base-Backbone interact. energy: -1.453 local terms energy: -94.334204 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -138.846151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.846151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.846151 (E_RNA) where: Base-Base interactions energy: -53.713 where: short stacking energy: -36.669 Base-Backbone interact. energy: 0.015 local terms energy: -85.147573 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: 2.722 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -130.728484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.728484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.728484 (E_RNA) where: Base-Base interactions energy: -48.881 where: short stacking energy: -36.363 Base-Backbone interact. energy: -0.583 local terms energy: -81.264957 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -8.998 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: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -483.236647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.236647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.236647 (E_RNA) where: Base-Base interactions energy: -326.472 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.003 local terms energy: -156.761671 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -470.161424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.161424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.161424 (E_RNA) where: Base-Base interactions energy: -314.473 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.578 local terms energy: -155.110206 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -45.431 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -455.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.485847 (E_RNA) where: Base-Base interactions energy: -309.274 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.000 local terms energy: -146.211689 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -39.780 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -442.337423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.337423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.337423 (E_RNA) where: Base-Base interactions energy: -295.919 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.608 local terms energy: -145.810456 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -439.978768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.978768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.978768 (E_RNA) where: Base-Base interactions energy: -305.974 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.221 local terms energy: -133.783962 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.226 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -419.159048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.159048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.159048 (E_RNA) where: Base-Base interactions energy: -292.223 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.036 local terms energy: -126.899991 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -38.970 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -259.179830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.179830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.179830 (E_RNA) where: Base-Base interactions energy: -140.921 where: short stacking energy: -73.738 Base-Backbone interact. energy: -1.465 local terms energy: -116.793953 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -9.197 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: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -148.477527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.477527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.477527 (E_RNA) where: Base-Base interactions energy: -61.698 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.676 local terms energy: -86.103507 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -12.832 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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -199.792691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.792691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.792691 (E_RNA) where: Base-Base interactions energy: -108.016 where: short stacking energy: -61.878 Base-Backbone interact. energy: -0.906 local terms energy: -90.870867 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -140.874073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.874073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.874073 (E_RNA) where: Base-Base interactions energy: -56.678 where: short stacking energy: -42.923 Base-Backbone interact. energy: -0.577 local terms energy: -83.618246 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -474.025899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.025899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.025899 (E_RNA) where: Base-Base interactions energy: -315.302 where: short stacking energy: -145.563 Base-Backbone interact. energy: -1.385 local terms energy: -157.338596 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -45.240 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -467.680804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.680804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.680804 (E_RNA) where: Base-Base interactions energy: -313.821 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.006 local terms energy: -153.853051 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -43.025 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -451.731996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.731996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.731996 (E_RNA) where: Base-Base interactions energy: -314.730 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.147 local terms energy: -136.855366 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -443.036582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.036582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.036582 (E_RNA) where: Base-Base interactions energy: -295.400 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.353 local terms energy: -147.283532 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -18.916 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -436.330552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.330552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.330552 (E_RNA) where: Base-Base interactions energy: -302.510 where: short stacking energy: -137.242 Base-Backbone interact. energy: 0.600 local terms energy: -134.421357 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -421.023925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.023925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.023925 (E_RNA) where: Base-Base interactions energy: -287.253 where: short stacking energy: -126.620 Base-Backbone interact. energy: -0.177 local terms energy: -133.593749 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -40.428 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -259.569499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.569499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.569499 (E_RNA) where: Base-Base interactions energy: -148.075 where: short stacking energy: -84.676 Base-Backbone interact. energy: -0.022 local terms energy: -111.472080 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -19.107 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: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -158.864365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.864365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.864365 (E_RNA) where: Base-Base interactions energy: -57.739 where: short stacking energy: -57.084 Base-Backbone interact. energy: 0.157 local terms energy: -101.282753 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -143.051975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.051975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.051975 (E_RNA) where: Base-Base interactions energy: -48.684 where: short stacking energy: -39.218 Base-Backbone interact. energy: -0.186 local terms energy: -94.182348 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -123.477900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.477900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.477900 (E_RNA) where: Base-Base interactions energy: -37.466 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.221 local terms energy: -85.791207 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: 3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -479.386372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.386372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.386372 (E_RNA) where: Base-Base interactions energy: -329.276 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.115 local terms energy: -149.995800 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -470.648064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.648064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.648064 (E_RNA) where: Base-Base interactions energy: -316.730 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.232 local terms energy: -153.686361 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -454.149807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.149807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.149807 (E_RNA) where: Base-Base interactions energy: -316.195 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.004 local terms energy: -137.950648 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -444.458013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.458013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.458013 (E_RNA) where: Base-Base interactions energy: -301.125 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.048 local terms energy: -143.284369 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -40.598 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -427.117238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.117238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.117238 (E_RNA) where: Base-Base interactions energy: -300.622 where: short stacking energy: -121.836 Base-Backbone interact. energy: 1.568 local terms energy: -128.063061 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -435.537495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.537495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.537495 (E_RNA) where: Base-Base interactions energy: -288.433 where: short stacking energy: -131.518 Base-Backbone interact. energy: 2.075 local terms energy: -149.178686 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.421 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -256.706627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.706627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.706627 (E_RNA) where: Base-Base interactions energy: -153.157 where: short stacking energy: -85.945 Base-Backbone interact. energy: 3.279 local terms energy: -106.828558 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -195.008073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.008073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.008073 (E_RNA) where: Base-Base interactions energy: -98.997 where: short stacking energy: -77.252 Base-Backbone interact. energy: -0.509 local terms energy: -95.501742 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -13.875 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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -166.252106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.252106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.252106 (E_RNA) where: Base-Base interactions energy: -68.650 where: short stacking energy: -49.335 Base-Backbone interact. energy: -0.782 local terms energy: -96.820468 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -143.143855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.143855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.143855 (E_RNA) where: Base-Base interactions energy: -78.126 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.654 local terms energy: -64.363873 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: 6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -476.031166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.031166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.031166 (E_RNA) where: Base-Base interactions energy: -326.705 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.023 local terms energy: -149.302658 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -469.318541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.318541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.318541 (E_RNA) where: Base-Base interactions energy: -315.185 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.831 local terms energy: -153.302687 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -474.545922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.545922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.545922 (E_RNA) where: Base-Base interactions energy: -320.273 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.267 local terms energy: -154.005200 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -44.850 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: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -442.015778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.015778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.015778 (E_RNA) where: Base-Base interactions energy: -297.999 where: short stacking energy: -142.943 Base-Backbone interact. energy: 0.140 local terms energy: -144.156255 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -437.379965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.379965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.379965 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -139.434 Base-Backbone interact. energy: 0.261 local terms energy: -137.659248 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -41.713 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -424.557406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.557406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.557406 (E_RNA) where: Base-Base interactions energy: -289.351 where: short stacking energy: -119.372 Base-Backbone interact. energy: -0.272 local terms energy: -134.934620 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -38.495 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -173.742131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.742131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.742131 (E_RNA) where: Base-Base interactions energy: -86.285 where: short stacking energy: -31.011 Base-Backbone interact. energy: 1.193 local terms energy: -88.650080 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -217.728856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.728856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.728856 (E_RNA) where: Base-Base interactions energy: -124.871 where: short stacking energy: -70.907 Base-Backbone interact. energy: 9.936 local terms energy: -102.793540 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -210.045976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.045976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.045976 (E_RNA) where: Base-Base interactions energy: -117.530 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.090 local terms energy: -92.426175 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -150.502240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.502240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.502240 (E_RNA) where: Base-Base interactions energy: -56.842 where: short stacking energy: -47.581 Base-Backbone interact. energy: -0.529 local terms energy: -93.131280 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -482.346572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.346572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.346572 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.014 local terms energy: -158.467192 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -21.572 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -458.677544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.677544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.677544 (E_RNA) where: Base-Base interactions energy: -305.153 where: short stacking energy: -143.048 Base-Backbone interact. energy: -0.238 local terms energy: -153.286188 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.851 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: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -457.556334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.556334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.556334 (E_RNA) where: Base-Base interactions energy: -312.504 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.522 local terms energy: -144.530638 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -439.747735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.747735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.747735 (E_RNA) where: Base-Base interactions energy: -287.709 where: short stacking energy: -131.766 Base-Backbone interact. energy: -1.390 local terms energy: -150.648820 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -42.224 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -438.688983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.688983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.688983 (E_RNA) where: Base-Base interactions energy: -294.802 where: short stacking energy: -131.976 Base-Backbone interact. energy: -0.181 local terms energy: -143.706446 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -425.994085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.994085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.994085 (E_RNA) where: Base-Base interactions energy: -292.539 where: short stacking energy: -126.057 Base-Backbone interact. energy: -0.049 local terms energy: -133.405980 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -34.897 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -162.304933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.304933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.304933 (E_RNA) where: Base-Base interactions energy: -71.478 where: short stacking energy: -61.247 Base-Backbone interact. energy: -0.374 local terms energy: -90.453017 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -6.471 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -245.595298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.595298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.595298 (E_RNA) where: Base-Base interactions energy: -131.274 where: short stacking energy: -74.752 Base-Backbone interact. energy: 0.271 local terms energy: -114.592879 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -203.207862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.207862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.207862 (E_RNA) where: Base-Base interactions energy: -112.974 where: short stacking energy: -60.402 Base-Backbone interact. energy: 0.350 local terms energy: -90.584154 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -11.369 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -155.313296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.313296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.313296 (E_RNA) where: Base-Base interactions energy: -51.947 where: short stacking energy: -51.947 Base-Backbone interact. energy: -0.304 local terms energy: -103.062282 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -473.741800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.741800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.741800 (E_RNA) where: Base-Base interactions energy: -311.364 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.014 local terms energy: -162.363987 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.156 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -467.429123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.429123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.429123 (E_RNA) where: Base-Base interactions energy: -312.005 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.004 local terms energy: -155.419477 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.472 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: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -458.670483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.670483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.670483 (E_RNA) where: Base-Base interactions energy: -313.878 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.195 local terms energy: -144.597688 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -444.243100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.243100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.243100 (E_RNA) where: Base-Base interactions energy: -296.597 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.344 local terms energy: -147.302630 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.738 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -430.336673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.336673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.336673 (E_RNA) where: Base-Base interactions energy: -287.875 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.069 local terms energy: -142.393484 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -416.067739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.067739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.067739 (E_RNA) where: Base-Base interactions energy: -278.076 where: short stacking energy: -126.646 Base-Backbone interact. energy: -0.783 local terms energy: -137.207955 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.490 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -248.691543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.691543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.691543 (E_RNA) where: Base-Base interactions energy: -139.784 where: short stacking energy: -77.298 Base-Backbone interact. energy: 1.273 local terms energy: -110.180609 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -169.193718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.193718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.193718 (E_RNA) where: Base-Base interactions energy: -85.474 where: short stacking energy: -61.119 Base-Backbone interact. energy: 0.692 local terms energy: -84.411854 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -221.831819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.831819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.831819 (E_RNA) where: Base-Base interactions energy: -133.538 where: short stacking energy: -57.608 Base-Backbone interact. energy: -0.375 local terms energy: -87.919275 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -147.786943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.786943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.786943 (E_RNA) where: Base-Base interactions energy: -62.970 where: short stacking energy: -50.093 Base-Backbone interact. energy: 0.123 local terms energy: -84.939259 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -481.976272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.976272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.976272 (E_RNA) where: Base-Base interactions energy: -317.886 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.166 local terms energy: -163.924782 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.416 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: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -461.046253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.046253 (E_RNA) where: Base-Base interactions energy: -304.788 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.003 local terms energy: -156.254889 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -455.311517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.311517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.311517 (E_RNA) where: Base-Base interactions energy: -313.751 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.114 local terms energy: -141.446510 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -439.603987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.603987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.603987 (E_RNA) where: Base-Base interactions energy: -310.551 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.009 local terms energy: -129.044757 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -428.610492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.610492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.610492 (E_RNA) where: Base-Base interactions energy: -291.560 where: short stacking energy: -134.017 Base-Backbone interact. energy: -0.032 local terms energy: -137.018573 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -36.217 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -415.875344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.875344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.875344 (E_RNA) where: Base-Base interactions energy: -278.590 where: short stacking energy: -120.765 Base-Backbone interact. energy: -0.202 local terms energy: -137.083549 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -243.526485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.526485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.526485 (E_RNA) where: Base-Base interactions energy: -148.000 where: short stacking energy: -70.119 Base-Backbone interact. energy: 0.345 local terms energy: -95.871533 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -10.909 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -221.341218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.341218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.341218 (E_RNA) where: Base-Base interactions energy: -116.742 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.342 local terms energy: -104.256526 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -10.750 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -158.127316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.127316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.127316 (E_RNA) where: Base-Base interactions energy: -74.985 where: short stacking energy: -47.448 Base-Backbone interact. energy: -1.509 local terms energy: -81.632750 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -128.070394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.070394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.070394 (E_RNA) where: Base-Base interactions energy: -57.120 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.888 local terms energy: -70.062513 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -12.795 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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -474.214320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.214320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.214320 (E_RNA) where: Base-Base interactions energy: -315.465 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.137 local terms energy: -158.611888 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -453.386622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.386622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.386622 (E_RNA) where: Base-Base interactions energy: -303.589 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.400 local terms energy: -149.397150 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -457.436425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.436425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.436425 (E_RNA) where: Base-Base interactions energy: -307.725 where: short stacking energy: -142.549 Base-Backbone interact. energy: 1.157 local terms energy: -150.867986 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -41.241 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -458.838874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.838874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.838874 (E_RNA) where: Base-Base interactions energy: -309.421 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.002 local terms energy: -149.415955 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -43.259 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -421.576236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.576236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.576236 (E_RNA) where: Base-Base interactions energy: -291.403 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.253 local terms energy: -129.920397 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -426.005563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.005563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.005563 (E_RNA) where: Base-Base interactions energy: -292.371 where: short stacking energy: -130.313 Base-Backbone interact. energy: 1.996 local terms energy: -135.629854 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -39.899 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -223.409144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.409144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.409144 (E_RNA) where: Base-Base interactions energy: -127.501 where: short stacking energy: -69.905 Base-Backbone interact. energy: -1.687 local terms energy: -94.221583 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -220.035645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.035645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.035645 (E_RNA) where: Base-Base interactions energy: -117.038 where: short stacking energy: -53.787 Base-Backbone interact. energy: -0.261 local terms energy: -102.736675 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -147.380164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.380164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.380164 (E_RNA) where: Base-Base interactions energy: -57.931 where: short stacking energy: -57.931 Base-Backbone interact. energy: 4.580 local terms energy: -94.028931 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -7.030 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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -122.953310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.953310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.953310 (E_RNA) where: Base-Base interactions energy: -28.700 where: short stacking energy: -24.341 Base-Backbone interact. energy: 0.476 local terms energy: -94.729926 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -475.015192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.015192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015192 (E_RNA) where: Base-Base interactions energy: -324.395 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.008 local terms energy: -150.613020 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -479.109143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.109143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.109143 (E_RNA) where: Base-Base interactions energy: -322.120 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.006 local terms energy: -156.982892 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -462.903917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.903917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.903917 (E_RNA) where: Base-Base interactions energy: -301.140 where: short stacking energy: -143.292 Base-Backbone interact. energy: -1.858 local terms energy: -159.905928 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -44.772 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -446.967982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.967982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.967982 (E_RNA) where: Base-Base interactions energy: -302.690 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.589 local terms energy: -143.689176 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -43.784 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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -434.473879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.473879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.473879 (E_RNA) where: Base-Base interactions energy: -293.887 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.194 local terms energy: -140.392155 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -421.882985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.882985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.882985 (E_RNA) where: Base-Base interactions energy: -289.934 where: short stacking energy: -134.217 Base-Backbone interact. energy: -0.842 local terms energy: -131.107827 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -36.732 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -224.572615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.572615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.572615 (E_RNA) where: Base-Base interactions energy: -131.351 where: short stacking energy: -82.166 Base-Backbone interact. energy: -0.135 local terms energy: -93.086990 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -12.412 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -224.540308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.540308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.540308 (E_RNA) where: Base-Base interactions energy: -123.984 where: short stacking energy: -77.502 Base-Backbone interact. energy: -1.224 local terms energy: -99.332671 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -9.036 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: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -161.962241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.962241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.962241 (E_RNA) where: Base-Base interactions energy: -80.121 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.212 local terms energy: -81.629555 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -136.917632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.917632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.917632 (E_RNA) where: Base-Base interactions energy: -48.802 where: short stacking energy: -33.942 Base-Backbone interact. energy: -0.272 local terms energy: -87.843832 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -475.444910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.444910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444910 (E_RNA) where: Base-Base interactions energy: -321.314 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.777 local terms energy: -153.353512 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -464.937938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.937938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.937938 (E_RNA) where: Base-Base interactions energy: -309.476 where: short stacking energy: -146.284 Base-Backbone interact. energy: -0.494 local terms energy: -154.967965 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -42.692 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: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -464.400555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.400555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.400555 (E_RNA) where: Base-Base interactions energy: -310.722 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.588 local terms energy: -153.090312 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -43.381 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -458.271564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.271564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.271564 (E_RNA) where: Base-Base interactions energy: -303.700 where: short stacking energy: -135.309 Base-Backbone interact. energy: -0.463 local terms energy: -154.108307 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -433.267393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.267393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.267393 (E_RNA) where: Base-Base interactions energy: -292.225 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.120 local terms energy: -140.922427 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -423.660368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.660368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.660368 (E_RNA) where: Base-Base interactions energy: -292.213 where: short stacking energy: -128.839 Base-Backbone interact. energy: -1.000 local terms energy: -130.447072 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -209.561014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.561014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.561014 (E_RNA) where: Base-Base interactions energy: -102.853 where: short stacking energy: -67.494 Base-Backbone interact. energy: 1.580 local terms energy: -108.287401 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -201.342356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.342356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.342356 (E_RNA) where: Base-Base interactions energy: -105.862 where: short stacking energy: -67.976 Base-Backbone interact. energy: 0.081 local terms energy: -95.561619 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -9.642 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -131.609444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.609444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.609444 (E_RNA) where: Base-Base interactions energy: -43.507 where: short stacking energy: -36.369 Base-Backbone interact. energy: 0.456 local terms energy: -88.557660 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -144.844056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.844056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.844056 (E_RNA) where: Base-Base interactions energy: -47.608 where: short stacking energy: -37.734 Base-Backbone interact. energy: 0.281 local terms energy: -97.516736 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -473.285706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.285706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285706 (E_RNA) where: Base-Base interactions energy: -327.221 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.303 local terms energy: -145.761127 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -470.132687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.132687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.132687 (E_RNA) where: Base-Base interactions energy: -308.543 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.047 local terms energy: -161.542277 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -41.703 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -446.238870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.238870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.238870 (E_RNA) where: Base-Base interactions energy: -299.266 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.098 local terms energy: -146.875353 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -26.231 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: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -459.917743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.917743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.917743 (E_RNA) where: Base-Base interactions energy: -306.811 where: short stacking energy: -131.707 Base-Backbone interact. energy: 0.080 local terms energy: -153.186695 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -38.695 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -430.907786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.907786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.907786 (E_RNA) where: Base-Base interactions energy: -289.464 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.176 local terms energy: -141.268462 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -422.880079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.880079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.880079 (E_RNA) where: Base-Base interactions energy: -289.841 where: short stacking energy: -129.721 Base-Backbone interact. energy: -0.050 local terms energy: -132.989028 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -228.587584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.587584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.587584 (E_RNA) where: Base-Base interactions energy: -120.983 where: short stacking energy: -76.722 Base-Backbone interact. energy: 0.088 local terms energy: -107.692898 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -18.143 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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -216.567965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.567965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.567965 (E_RNA) where: Base-Base interactions energy: -115.322 where: short stacking energy: -65.480 Base-Backbone interact. energy: -0.657 local terms energy: -100.588077 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -137.906434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.906434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.906434 (E_RNA) where: Base-Base interactions energy: -55.091 where: short stacking energy: -44.237 Base-Backbone interact. energy: -0.789 local terms energy: -82.026349 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -136.910931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.910931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.910931 (E_RNA) where: Base-Base interactions energy: -58.659 where: short stacking energy: -43.967 Base-Backbone interact. energy: 2.922 local terms energy: -81.174316 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: 1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -469.995754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.995754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.995754 (E_RNA) where: Base-Base interactions energy: -320.607 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.189 local terms energy: -149.200405 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -452.807904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.807904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.807904 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.168 local terms energy: -140.092238 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.053 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: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -453.575793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.575793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.575793 (E_RNA) where: Base-Base interactions energy: -306.953 where: short stacking energy: -138.684 Base-Backbone interact. energy: 0.176 local terms energy: -146.799017 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -451.728943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.728943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.728943 (E_RNA) where: Base-Base interactions energy: -300.623 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.406 local terms energy: -150.700667 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -445.438905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.438905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.438905 (E_RNA) where: Base-Base interactions energy: -300.195 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.016 local terms energy: -145.228453 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -44.088 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: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -420.272272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.272272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.272272 (E_RNA) where: Base-Base interactions energy: -274.230 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.179 local terms energy: -145.863963 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -35.405 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -224.789954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.789954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.789954 (E_RNA) where: Base-Base interactions energy: -125.964 where: short stacking energy: -64.279 Base-Backbone interact. energy: -0.164 local terms energy: -98.662310 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -205.383898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.383898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.383898 (E_RNA) where: Base-Base interactions energy: -107.728 where: short stacking energy: -60.174 Base-Backbone interact. energy: 0.631 local terms energy: -98.287564 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -144.902138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.902138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.902138 (E_RNA) where: Base-Base interactions energy: -58.575 where: short stacking energy: -54.812 Base-Backbone interact. energy: 0.470 local terms energy: -86.797085 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -146.370766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.370766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.370766 (E_RNA) where: Base-Base interactions energy: -59.152 where: short stacking energy: -48.355 Base-Backbone interact. energy: -0.228 local terms energy: -86.990819 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -473.058004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.058004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.058004 (E_RNA) where: Base-Base interactions energy: -319.104 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.251 local terms energy: -153.703327 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -461.203845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.203845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.203845 (E_RNA) where: Base-Base interactions energy: -318.579 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.095 local terms energy: -142.530597 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -451.921594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.921594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.921594 (E_RNA) where: Base-Base interactions energy: -304.512 where: short stacking energy: -135.977 Base-Backbone interact. energy: 0.936 local terms energy: -148.345278 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -445.355949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.355949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.355949 (E_RNA) where: Base-Base interactions energy: -301.633 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.017 local terms energy: -143.706301 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -428.848409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.848409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.848409 (E_RNA) where: Base-Base interactions energy: -295.460 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.256 local terms energy: -133.131865 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -428.457761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.457761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.457761 (E_RNA) where: Base-Base interactions energy: -284.131 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.980 local terms energy: -143.346281 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -221.332729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.332729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.332729 (E_RNA) where: Base-Base interactions energy: -121.820 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.349 local terms energy: -99.164307 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -200.538271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.538271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.538271 (E_RNA) where: Base-Base interactions energy: -99.417 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.423 local terms energy: -100.698894 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -143.231169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.231169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.231169 (E_RNA) where: Base-Base interactions energy: -58.324 where: short stacking energy: -48.292 Base-Backbone interact. energy: -1.220 local terms energy: -83.687031 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -128.476605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.476605 (E_RNA) where: Base-Base interactions energy: -47.773 where: short stacking energy: -46.448 Base-Backbone interact. energy: 0.829 local terms energy: -81.532398 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: 3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -484.492693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.492693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.492693 (E_RNA) where: Base-Base interactions energy: -323.115 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.295 local terms energy: -161.082618 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -465.011960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.011960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.011960 (E_RNA) where: Base-Base interactions energy: -304.735 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.563 local terms energy: -159.714084 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -466.775354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.775354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.775354 (E_RNA) where: Base-Base interactions energy: -320.424 where: short stacking energy: -151.191 Base-Backbone interact. energy: 1.216 local terms energy: -147.566782 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -440.026465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.026465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.026465 (E_RNA) where: Base-Base interactions energy: -289.009 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.128 local terms energy: -150.889456 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -434.744620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.744620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.744620 (E_RNA) where: Base-Base interactions energy: -291.568 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.582 local terms energy: -142.594126 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -36.680 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: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -409.157608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.157608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.157608 (E_RNA) where: Base-Base interactions energy: -282.906 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.900 local terms energy: -125.352332 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -221.608058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.608058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.608058 (E_RNA) where: Base-Base interactions energy: -121.419 where: short stacking energy: -62.858 Base-Backbone interact. energy: 0.393 local terms energy: -100.582921 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -220.485069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.485069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.485069 (E_RNA) where: Base-Base interactions energy: -116.501 where: short stacking energy: -64.305 Base-Backbone interact. energy: -1.570 local terms energy: -102.414072 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -151.242843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.242843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.242843 (E_RNA) where: Base-Base interactions energy: -59.487 where: short stacking energy: -43.887 Base-Backbone interact. energy: 1.165 local terms energy: -92.921098 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -128.128761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.128761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.128761 (E_RNA) where: Base-Base interactions energy: -46.319 where: short stacking energy: -35.501 Base-Backbone interact. energy: -1.108 local terms energy: -80.701121 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: 4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -482.643076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.643076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.643076 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.294 local terms energy: -153.832646 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -43.870 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -473.722728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.722728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.722728 (E_RNA) where: Base-Base interactions energy: -314.673 where: short stacking energy: -137.119 Base-Backbone interact. energy: 1.445 local terms energy: -160.494697 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.577 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -453.789621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.789621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.789621 (E_RNA) where: Base-Base interactions energy: -312.703 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.101 local terms energy: -140.985838 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -444.093108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.093108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.093108 (E_RNA) where: Base-Base interactions energy: -304.626 where: short stacking energy: -133.314 Base-Backbone interact. energy: -1.276 local terms energy: -138.191265 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -443.428590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.428590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.428590 (E_RNA) where: Base-Base interactions energy: -296.180 where: short stacking energy: -127.498 Base-Backbone interact. energy: -0.011 local terms energy: -147.237548 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -40.915 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -421.142258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.142258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.142258 (E_RNA) where: Base-Base interactions energy: -271.770 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.048 local terms energy: -149.324155 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -224.966633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.966633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.966633 (E_RNA) where: Base-Base interactions energy: -134.685 where: short stacking energy: -65.014 Base-Backbone interact. energy: -0.433 local terms energy: -89.848819 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -148.181491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.181491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.181491 (E_RNA) where: Base-Base interactions energy: -46.679 where: short stacking energy: -43.790 Base-Backbone interact. energy: 0.540 local terms energy: -102.043119 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -12.547 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -128.431781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.431781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.431781 (E_RNA) where: Base-Base interactions energy: -50.981 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.224 local terms energy: -77.226099 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: 3.966 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -132.488286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.488286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.488286 (E_RNA) where: Base-Base interactions energy: -52.227 where: short stacking energy: -45.154 Base-Backbone interact. energy: 0.147 local terms energy: -80.407931 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -6.474 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: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -486.587583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.587583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.587583 (E_RNA) where: Base-Base interactions energy: -327.353 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.269 local terms energy: -158.965470 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -21.693 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: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -462.916866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.916866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.916866 (E_RNA) where: Base-Base interactions energy: -310.166 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.075 local terms energy: -152.676155 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -457.768073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.768073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.768073 (E_RNA) where: Base-Base interactions energy: -310.249 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.205 local terms energy: -147.313257 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -44.316 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -453.686510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.686510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.686510 (E_RNA) where: Base-Base interactions energy: -294.282 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.731 local terms energy: -158.673031 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -23.427 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -441.655974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.655974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.655974 (E_RNA) where: Base-Base interactions energy: -302.431 where: short stacking energy: -132.770 Base-Backbone interact. energy: -0.216 local terms energy: -139.009008 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -38.714 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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -422.907940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.907940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.907940 (E_RNA) where: Base-Base interactions energy: -287.017 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.239 local terms energy: -135.651938 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -247.897338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.897338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.897338 (E_RNA) where: Base-Base interactions energy: -145.439 where: short stacking energy: -76.278 Base-Backbone interact. energy: -0.334 local terms energy: -102.124747 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -173.582867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.582867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.582867 (E_RNA) where: Base-Base interactions energy: -75.905 where: short stacking energy: -45.494 Base-Backbone interact. energy: -0.728 local terms energy: -96.949829 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -135.649994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.649994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.649994 (E_RNA) where: Base-Base interactions energy: -54.114 where: short stacking energy: -45.800 Base-Backbone interact. energy: -0.970 local terms energy: -80.565939 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -7.883 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -130.046024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.046024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.046024 (E_RNA) where: Base-Base interactions energy: -40.345 where: short stacking energy: -40.075 Base-Backbone interact. energy: -0.294 local terms energy: -89.406991 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -478.467088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.467088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.467088 (E_RNA) where: Base-Base interactions energy: -318.968 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.373 local terms energy: -159.126534 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -46.981 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -473.985035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.985035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.985035 (E_RNA) where: Base-Base interactions energy: -316.496 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.621 local terms energy: -156.868590 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -41.474 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -466.316322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.316322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.316322 (E_RNA) where: Base-Base interactions energy: -319.658 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.206 local terms energy: -146.452236 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -45.266 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -447.536645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.536645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.536645 (E_RNA) where: Base-Base interactions energy: -310.449 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.173 local terms energy: -136.915313 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -436.399203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.399203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.399203 (E_RNA) where: Base-Base interactions energy: -294.891 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.557 local terms energy: -140.951333 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -421.184218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.184218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.184218 (E_RNA) where: Base-Base interactions energy: -291.075 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.931 local terms energy: -129.179163 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.710 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -240.950589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.950589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.950589 (E_RNA) where: Base-Base interactions energy: -135.990 where: short stacking energy: -76.497 Base-Backbone interact. energy: 1.972 local terms energy: -106.933094 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -8.628 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -156.964736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.964736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.964736 (E_RNA) where: Base-Base interactions energy: -57.206 where: short stacking energy: -47.902 Base-Backbone interact. energy: -0.332 local terms energy: -99.427253 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -4.556 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -137.125064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.125064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.125064 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -43.724 Base-Backbone interact. energy: -0.119 local terms energy: -90.510954 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -139.052164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.052164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.052164 (E_RNA) where: Base-Base interactions energy: -56.590 where: short stacking energy: -40.227 Base-Backbone interact. energy: -0.744 local terms energy: -81.718690 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -478.731943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.731943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.731943 (E_RNA) where: Base-Base interactions energy: -316.715 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.021 local terms energy: -161.996042 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -45.928 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -471.607955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.607955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.607955 (E_RNA) where: Base-Base interactions energy: -315.613 where: short stacking energy: -149.058 Base-Backbone interact. energy: -0.259 local terms energy: -155.736417 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.355 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -444.226473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.226473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.226473 (E_RNA) where: Base-Base interactions energy: -308.035 where: short stacking energy: -130.659 Base-Backbone interact. energy: -1.088 local terms energy: -135.103524 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -38.420 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -439.030046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.030046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.030046 (E_RNA) where: Base-Base interactions energy: -287.445 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.836 local terms energy: -150.749183 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -441.277152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.277152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.277152 (E_RNA) where: Base-Base interactions energy: -296.313 where: short stacking energy: -138.419 Base-Backbone interact. energy: -1.634 local terms energy: -143.329671 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -21.847 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -411.992582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.992582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.992582 (E_RNA) where: Base-Base interactions energy: -282.868 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.733 local terms energy: -128.392240 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -34.918 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -222.815534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.815534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.815534 (E_RNA) where: Base-Base interactions energy: -116.116 where: short stacking energy: -74.441 Base-Backbone interact. energy: 0.609 local terms energy: -107.309243 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -156.756806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.756806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.756806 (E_RNA) where: Base-Base interactions energy: -57.531 where: short stacking energy: -52.270 Base-Backbone interact. energy: -0.636 local terms energy: -98.589751 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -145.113257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.113257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.113257 (E_RNA) where: Base-Base interactions energy: -60.933 where: short stacking energy: -50.934 Base-Backbone interact. energy: -0.221 local terms energy: -83.959653 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -130.071820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.071820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.071820 (E_RNA) where: Base-Base interactions energy: -64.931 where: short stacking energy: -35.158 Base-Backbone interact. energy: -0.957 local terms energy: -64.184400 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: 5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -478.035387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.035387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.035387 (E_RNA) where: Base-Base interactions energy: -315.640 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.691 local terms energy: -161.704447 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -459.957815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.957815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.957815 (E_RNA) where: Base-Base interactions energy: -302.903 where: short stacking energy: -130.633 Base-Backbone interact. energy: -0.150 local terms energy: -156.904166 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -39.587 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -462.609242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.609242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.609242 (E_RNA) where: Base-Base interactions energy: -322.617 where: short stacking energy: -151.614 Base-Backbone interact. energy: -1.031 local terms energy: -138.961419 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -448.592878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.592878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.592878 (E_RNA) where: Base-Base interactions energy: -303.161 where: short stacking energy: -136.084 Base-Backbone interact. energy: -0.660 local terms energy: -144.771382 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -439.117677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.117677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.117677 (E_RNA) where: Base-Base interactions energy: -295.099 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.226 local terms energy: -143.792103 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -432.052881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.052881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.052881 (E_RNA) where: Base-Base interactions energy: -292.860 where: short stacking energy: -131.771 Base-Backbone interact. energy: 1.636 local terms energy: -140.829229 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -38.014 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: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -238.591384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.591384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.591384 (E_RNA) where: Base-Base interactions energy: -138.771 where: short stacking energy: -82.386 Base-Backbone interact. energy: -0.332 local terms energy: -99.488726 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -143.877374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.877374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.877374 (E_RNA) where: Base-Base interactions energy: -50.393 where: short stacking energy: -51.993 Base-Backbone interact. energy: -0.643 local terms energy: -92.841560 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -146.743763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.743763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.743763 (E_RNA) where: Base-Base interactions energy: -63.474 where: short stacking energy: -41.079 Base-Backbone interact. energy: -0.032 local terms energy: -83.237754 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -156.335956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.335956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.335956 (E_RNA) where: Base-Base interactions energy: -66.067 where: short stacking energy: -43.849 Base-Backbone interact. energy: -0.292 local terms energy: -89.976518 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -462.796752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.796752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.796752 (E_RNA) where: Base-Base interactions energy: -305.997 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.595 local terms energy: -156.204327 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.368 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -471.138333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.138333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.138333 (E_RNA) where: Base-Base interactions energy: -307.531 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.339 local terms energy: -163.268824 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -454.323420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.323420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.323420 (E_RNA) where: Base-Base interactions energy: -311.712 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.501 local terms energy: -142.111017 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -441.900283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.900283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.900283 (E_RNA) where: Base-Base interactions energy: -299.985 where: short stacking energy: -135.093 Base-Backbone interact. energy: 1.516 local terms energy: -143.431732 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -424.282077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.282077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.282077 (E_RNA) where: Base-Base interactions energy: -286.335 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.012 local terms energy: -137.935636 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -423.370976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.370976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.370976 (E_RNA) where: Base-Base interactions energy: -282.841 where: short stacking energy: -121.247 Base-Backbone interact. energy: 0.008 local terms energy: -140.537983 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -228.293954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.293954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.293954 (E_RNA) where: Base-Base interactions energy: -134.624 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.814 local terms energy: -92.855560 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -14.187 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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -175.097930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.097930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.097930 (E_RNA) where: Base-Base interactions energy: -69.838 where: short stacking energy: -42.279 Base-Backbone interact. energy: -1.322 local terms energy: -103.937451 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -188.357511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.357511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.357511 (E_RNA) where: Base-Base interactions energy: -98.331 where: short stacking energy: -49.848 Base-Backbone interact. energy: -0.401 local terms energy: -89.625747 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -145.389609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.389609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.389609 (E_RNA) where: Base-Base interactions energy: -59.433 where: short stacking energy: -39.902 Base-Backbone interact. energy: -1.732 local terms energy: -84.223969 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: 2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -469.301608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.301608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.301608 (E_RNA) where: Base-Base interactions energy: -319.916 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.912 local terms energy: -148.474340 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -41.360 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: 361 Temperature: 0.950000 Total energy: -461.862977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.862977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.862977 (E_RNA) where: Base-Base interactions energy: -311.809 where: short stacking energy: -138.257 Base-Backbone interact. energy: 0.590 local terms energy: -150.644361 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -462.052486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.052486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.052486 (E_RNA) where: Base-Base interactions energy: -303.766 where: short stacking energy: -147.514 Base-Backbone interact. energy: -0.151 local terms energy: -158.135489 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -47.061 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -435.085498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.085498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.085498 (E_RNA) where: Base-Base interactions energy: -292.414 where: short stacking energy: -132.550 Base-Backbone interact. energy: 0.186 local terms energy: -142.857740 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -434.215768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.215768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.215768 (E_RNA) where: Base-Base interactions energy: -294.623 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.074 local terms energy: -139.518713 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -408.376661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.376661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.376661 (E_RNA) where: Base-Base interactions energy: -274.551 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.418 local terms energy: -133.407396 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -223.734033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.734033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.734033 (E_RNA) where: Base-Base interactions energy: -116.247 where: short stacking energy: -69.849 Base-Backbone interact. energy: -1.423 local terms energy: -106.064467 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -153.295778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.295778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.295778 (E_RNA) where: Base-Base interactions energy: -48.362 where: short stacking energy: -46.883 Base-Backbone interact. energy: -1.135 local terms energy: -103.798282 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -144.113140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.113140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.113140 (E_RNA) where: Base-Base interactions energy: -46.793 where: short stacking energy: -37.597 Base-Backbone interact. energy: 0.126 local terms energy: -97.446745 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: 3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -134.476843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.476843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.476843 (E_RNA) where: Base-Base interactions energy: -45.657 where: short stacking energy: -34.219 Base-Backbone interact. energy: -1.041 local terms energy: -87.779124 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.076 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -470.184330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.184330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.184330 (E_RNA) where: Base-Base interactions energy: -312.953 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.838 local terms energy: -156.393176 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -41.360 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -466.692432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.692432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.692432 (E_RNA) where: Base-Base interactions energy: -317.614 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.056 local terms energy: -149.022937 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -438.789989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.789989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.789989 (E_RNA) where: Base-Base interactions energy: -290.041 where: short stacking energy: -131.662 Base-Backbone interact. energy: -0.283 local terms energy: -148.465896 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -448.442547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.442547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.442547 (E_RNA) where: Base-Base interactions energy: -298.941 where: short stacking energy: -135.216 Base-Backbone interact. energy: -0.006 local terms energy: -149.495776 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -452.088215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.088215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.088215 (E_RNA) where: Base-Base interactions energy: -303.093 where: short stacking energy: -133.782 Base-Backbone interact. energy: 1.249 local terms energy: -150.244014 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -38.560 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -417.009169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.009169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.009169 (E_RNA) where: Base-Base interactions energy: -287.231 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.201 local terms energy: -129.577515 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -33.372 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: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -227.441631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.441631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.441631 (E_RNA) where: Base-Base interactions energy: -118.767 where: short stacking energy: -64.542 Base-Backbone interact. energy: -0.234 local terms energy: -108.439885 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -9.535 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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -139.669999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.669999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.669999 (E_RNA) where: Base-Base interactions energy: -47.428 where: short stacking energy: -35.863 Base-Backbone interact. energy: 0.791 local terms energy: -93.033090 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -162.567083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.567083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.567083 (E_RNA) where: Base-Base interactions energy: -69.905 where: short stacking energy: -52.105 Base-Backbone interact. energy: -0.184 local terms energy: -92.478494 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -145.012286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.012286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.012286 (E_RNA) where: Base-Base interactions energy: -68.929 where: short stacking energy: -62.306 Base-Backbone interact. energy: 0.619 local terms energy: -76.701685 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -466.877812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.877812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.877812 (E_RNA) where: Base-Base interactions energy: -316.889 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.354 local terms energy: -149.634974 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -443.987367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.987367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.987367 (E_RNA) where: Base-Base interactions energy: -296.406 where: short stacking energy: -126.457 Base-Backbone interact. energy: 0.319 local terms energy: -147.900860 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -458.279282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.279282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.279282 (E_RNA) where: Base-Base interactions energy: -311.287 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.049 local terms energy: -146.943612 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -43.906 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -439.156349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.156349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.156349 (E_RNA) where: Base-Base interactions energy: -287.432 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.824 local terms energy: -150.900597 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -451.853782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.853782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.853782 (E_RNA) where: Base-Base interactions energy: -300.607 where: short stacking energy: -140.507 Base-Backbone interact. energy: -1.028 local terms energy: -150.218196 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -432.388444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.388444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.388444 (E_RNA) where: Base-Base interactions energy: -296.358 where: short stacking energy: -129.853 Base-Backbone interact. energy: -0.222 local terms energy: -135.808708 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -39.622 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -241.440066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.440066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.440066 (E_RNA) where: Base-Base interactions energy: -133.439 where: short stacking energy: -82.169 Base-Backbone interact. energy: -1.124 local terms energy: -106.876964 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -18.083 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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -153.945802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.945802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.945802 (E_RNA) where: Base-Base interactions energy: -63.973 where: short stacking energy: -41.980 Base-Backbone interact. energy: -0.356 local terms energy: -89.616658 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -150.277734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.277734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.277734 (E_RNA) where: Base-Base interactions energy: -65.637 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.754 local terms energy: -83.887130 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -9.802 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -130.709488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.709488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.709488 (E_RNA) where: Base-Base interactions energy: -49.711 where: short stacking energy: -46.109 Base-Backbone interact. energy: -0.457 local terms energy: -80.541364 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -478.267864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.267864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.267864 (E_RNA) where: Base-Base interactions energy: -315.124 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.639 local terms energy: -162.504505 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -447.149154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.149154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.149154 (E_RNA) where: Base-Base interactions energy: -301.970 where: short stacking energy: -127.960 Base-Backbone interact. energy: -0.289 local terms energy: -144.889318 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -465.748619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.748619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.748619 (E_RNA) where: Base-Base interactions energy: -314.731 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.329 local terms energy: -150.688225 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -442.535593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.535593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.535593 (E_RNA) where: Base-Base interactions energy: -296.667 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.609 local terms energy: -145.259608 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -448.558019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.558019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.558019 (E_RNA) where: Base-Base interactions energy: -301.663 where: short stacking energy: -132.734 Base-Backbone interact. energy: -0.146 local terms energy: -146.749439 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -37.205 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -426.300833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.300833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.300833 (E_RNA) where: Base-Base interactions energy: -280.327 where: short stacking energy: -121.195 Base-Backbone interact. energy: -0.989 local terms energy: -144.984343 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -24.923 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -237.702074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.702074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.702074 (E_RNA) where: Base-Base interactions energy: -136.501 where: short stacking energy: -61.504 Base-Backbone interact. energy: -0.459 local terms energy: -100.742123 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -10.761 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: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -154.765664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.765664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.765664 (E_RNA) where: Base-Base interactions energy: -76.228 where: short stacking energy: -56.699 Base-Backbone interact. energy: 0.890 local terms energy: -79.427429 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -144.995252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.995252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.995252 (E_RNA) where: Base-Base interactions energy: -55.474 where: short stacking energy: -51.566 Base-Backbone interact. energy: -0.135 local terms energy: -89.386250 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -135.946754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.946754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.946754 (E_RNA) where: Base-Base interactions energy: -58.347 where: short stacking energy: -44.894 Base-Backbone interact. energy: -0.047 local terms energy: -77.553345 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -478.584920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.584920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.584920 (E_RNA) where: Base-Base interactions energy: -325.002 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.185 local terms energy: -153.398109 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.288 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: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -471.186089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.186089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.186089 (E_RNA) where: Base-Base interactions energy: -313.206 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.004 local terms energy: -157.975949 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -460.018407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.018407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.018407 (E_RNA) where: Base-Base interactions energy: -304.246 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.899 local terms energy: -154.873129 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.523 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -436.328731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.328731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.328731 (E_RNA) where: Base-Base interactions energy: -309.460 where: short stacking energy: -133.038 Base-Backbone interact. energy: -0.186 local terms energy: -126.683257 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -434.142883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.142883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.142883 (E_RNA) where: Base-Base interactions energy: -289.905 where: short stacking energy: -125.763 Base-Backbone interact. energy: -0.015 local terms energy: -144.223285 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -437.866783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.866783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.866783 (E_RNA) where: Base-Base interactions energy: -294.739 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.123 local terms energy: -143.005029 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -213.384774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.384774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.384774 (E_RNA) where: Base-Base interactions energy: -117.451 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.589 local terms energy: -95.344862 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -175.957843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.957843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.957843 (E_RNA) where: Base-Base interactions energy: -90.271 where: short stacking energy: -66.891 Base-Backbone interact. energy: 1.393 local terms energy: -87.079806 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -150.049303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.049303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.049303 (E_RNA) where: Base-Base interactions energy: -61.432 where: short stacking energy: -52.063 Base-Backbone interact. energy: -1.074 local terms energy: -87.542930 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -173.041885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.041885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.041885 (E_RNA) where: Base-Base interactions energy: -97.601 where: short stacking energy: -47.956 Base-Backbone interact. energy: -1.164 local terms energy: -74.276077 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -0.484 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -461.908728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.908728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.908728 (E_RNA) where: Base-Base interactions energy: -309.620 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.041 local terms energy: -152.247015 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -480.363602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.363602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.363602 (E_RNA) where: Base-Base interactions energy: -325.775 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.447 local terms energy: -154.141799 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -462.027666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.027666 (E_RNA) where: Base-Base interactions energy: -307.275 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.012 local terms energy: -154.741409 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -460.694785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.694785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.694785 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.143 local terms energy: -145.802716 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -441.596567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.596567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.596567 (E_RNA) where: Base-Base interactions energy: -297.050 where: short stacking energy: -131.928 Base-Backbone interact. energy: 0.655 local terms energy: -145.201988 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -439.418968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.418968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.418968 (E_RNA) where: Base-Base interactions energy: -293.492 where: short stacking energy: -139.631 Base-Backbone interact. energy: -1.030 local terms energy: -144.896845 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -233.148850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.148850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.148850 (E_RNA) where: Base-Base interactions energy: -134.051 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.346 local terms energy: -98.752395 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -191.949001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.949001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.949001 (E_RNA) where: Base-Base interactions energy: -103.223 where: short stacking energy: -53.628 Base-Backbone interact. energy: -0.247 local terms energy: -88.479114 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -200.927657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.927657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.927657 (E_RNA) where: Base-Base interactions energy: -104.170 where: short stacking energy: -55.109 Base-Backbone interact. energy: -2.563 local terms energy: -94.194984 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -17.150 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -137.626742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.626742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.626742 (E_RNA) where: Base-Base interactions energy: -72.869 where: short stacking energy: -46.002 Base-Backbone interact. energy: -0.983 local terms energy: -63.775159 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -462.160775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.160775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.160775 (E_RNA) where: Base-Base interactions energy: -315.485 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.871 local terms energy: -145.805485 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -40.091 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -466.291792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.291792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.291792 (E_RNA) where: Base-Base interactions energy: -306.320 where: short stacking energy: -141.097 Base-Backbone interact. energy: 1.589 local terms energy: -161.560596 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -455.483214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.483214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.483214 (E_RNA) where: Base-Base interactions energy: -324.334 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.284 local terms energy: -130.865524 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -41.141 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -439.076299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.076299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.076299 (E_RNA) where: Base-Base interactions energy: -295.035 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.002 local terms energy: -144.039440 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -444.756237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.756237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.756237 (E_RNA) where: Base-Base interactions energy: -305.781 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.481 local terms energy: -138.494235 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -443.940476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.940476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.940476 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.446 local terms energy: -136.563860 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -35.166 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: 367 Temperature: 1.200000 Total energy: -220.131979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.131979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131979 (E_RNA) where: Base-Base interactions energy: -115.654 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.240 local terms energy: -104.237968 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -9.936 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -210.943895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.943895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.943895 (E_RNA) where: Base-Base interactions energy: -111.887 where: short stacking energy: -65.677 Base-Backbone interact. energy: 0.869 local terms energy: -99.925825 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -150.939190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.939190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.939190 (E_RNA) where: Base-Base interactions energy: -69.101 where: short stacking energy: -44.078 Base-Backbone interact. energy: -0.500 local terms energy: -81.337466 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -134.635703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.635703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.635703 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -29.454 Base-Backbone interact. energy: -0.215 local terms energy: -85.224031 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -481.103150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.103150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.103150 (E_RNA) where: Base-Base interactions energy: -323.173 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.243 local terms energy: -157.687190 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -43.343 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -464.402343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.402343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.402343 (E_RNA) where: Base-Base interactions energy: -310.675 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.005 local terms energy: -153.722226 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -453.884447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.884447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.884447 (E_RNA) where: Base-Base interactions energy: -312.899 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.914 local terms energy: -140.071663 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -449.485410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.485410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.485410 (E_RNA) where: Base-Base interactions energy: -304.367 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.935 local terms energy: -144.184026 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -435.622910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.622910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.622910 (E_RNA) where: Base-Base interactions energy: -298.786 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.014 local terms energy: -136.823439 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -425.549829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.549829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.549829 (E_RNA) where: Base-Base interactions energy: -283.426 where: short stacking energy: -125.414 Base-Backbone interact. energy: 0.542 local terms energy: -142.666184 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -223.691083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.691083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.691083 (E_RNA) where: Base-Base interactions energy: -122.781 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.358 local terms energy: -100.552107 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -224.723970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.723970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.723970 (E_RNA) where: Base-Base interactions energy: -124.056 where: short stacking energy: -76.536 Base-Backbone interact. energy: -0.507 local terms energy: -100.160814 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -12.488 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: 368 Temperature: 1.300000 Total energy: -142.867741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.867741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.867741 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -39.778 Base-Backbone interact. energy: -1.773 local terms energy: -90.948675 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -18.001 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -129.561840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.561840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.561840 (E_RNA) where: Base-Base interactions energy: -48.558 where: short stacking energy: -37.737 Base-Backbone interact. energy: 0.227 local terms energy: -81.231730 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: 3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -483.622616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.622616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.622616 (E_RNA) where: Base-Base interactions energy: -323.949 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.124 local terms energy: -159.550209 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -47.020 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -459.571579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.571579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.571579 (E_RNA) where: Base-Base interactions energy: -323.621 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.005 local terms energy: -135.945428 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -41.243 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -455.894670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.894670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.894670 (E_RNA) where: Base-Base interactions energy: -311.834 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.502 local terms energy: -143.558386 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -41.122 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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -445.970141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.970141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.970141 (E_RNA) where: Base-Base interactions energy: -304.917 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.101 local terms energy: -140.951945 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -447.199096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.199096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.199096 (E_RNA) where: Base-Base interactions energy: -301.344 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.144 local terms energy: -145.710630 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -409.518984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.518984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.518984 (E_RNA) where: Base-Base interactions energy: -286.420 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.665 local terms energy: -122.433661 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -33.372 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -244.661325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.661325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.661325 (E_RNA) where: Base-Base interactions energy: -127.071 where: short stacking energy: -78.866 Base-Backbone interact. energy: -0.151 local terms energy: -117.439506 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -17.737 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -224.639628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.639628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639628 (E_RNA) where: Base-Base interactions energy: -130.732 where: short stacking energy: -79.070 Base-Backbone interact. energy: 1.865 local terms energy: -95.772181 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -144.066652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.066652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.066652 (E_RNA) where: Base-Base interactions energy: -79.349 where: short stacking energy: -44.729 Base-Backbone interact. energy: -0.576 local terms energy: -64.141532 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: 4.492 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: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -174.852873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.852873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.852873 (E_RNA) where: Base-Base interactions energy: -86.447 where: short stacking energy: -49.523 Base-Backbone interact. energy: -0.851 local terms energy: -87.555034 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -475.362500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.362500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.362500 (E_RNA) where: Base-Base interactions energy: -321.612 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.003 local terms energy: -153.747231 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -466.460491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.460491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.460491 (E_RNA) where: Base-Base interactions energy: -322.126 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.029 local terms energy: -144.305066 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -472.515579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.515579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.515579 (E_RNA) where: Base-Base interactions energy: -319.731 where: short stacking energy: -146.900 Base-Backbone interact. energy: -0.147 local terms energy: -152.638051 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -451.110294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.110294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.110294 (E_RNA) where: Base-Base interactions energy: -303.505 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.473 local terms energy: -147.132190 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -42.230 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -441.343736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.343736 (E_RNA) where: Base-Base interactions energy: -294.107 where: short stacking energy: -139.241 Base-Backbone interact. energy: 0.040 local terms energy: -147.276191 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -419.997556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.997556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.997556 (E_RNA) where: Base-Base interactions energy: -284.340 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.022 local terms energy: -135.635728 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -35.454 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -231.503450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.503450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.503450 (E_RNA) where: Base-Base interactions energy: -115.704 where: short stacking energy: -66.137 Base-Backbone interact. energy: -0.188 local terms energy: -115.612064 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -220.856340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.856340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.856340 (E_RNA) where: Base-Base interactions energy: -117.927 where: short stacking energy: -71.044 Base-Backbone interact. energy: -0.256 local terms energy: -102.673328 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -194.897868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.897868 (E_RNA) where: Base-Base interactions energy: -105.769 where: short stacking energy: -50.147 Base-Backbone interact. energy: -0.289 local terms energy: -88.839267 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -129.449507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.449507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.449507 (E_RNA) where: Base-Base interactions energy: -36.713 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.758 local terms energy: -91.978104 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: 6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -477.532923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.532923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.532923 (E_RNA) where: Base-Base interactions energy: -314.990 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.014 local terms energy: -162.529515 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -476.280512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.280512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.280512 (E_RNA) where: Base-Base interactions energy: -318.422 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.670 local terms energy: -157.188342 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.795 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -453.133818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.133818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.133818 (E_RNA) where: Base-Base interactions energy: -306.322 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.597 local terms energy: -146.214575 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -449.884910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.884910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.884910 (E_RNA) where: Base-Base interactions energy: -301.797 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.399 local terms energy: -147.689396 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -446.299877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.299877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.299877 (E_RNA) where: Base-Base interactions energy: -296.839 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.552 local terms energy: -148.908927 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -423.094028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.094028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.094028 (E_RNA) where: Base-Base interactions energy: -282.816 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.660 local terms energy: -139.618268 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -232.604531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.604531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.604531 (E_RNA) where: Base-Base interactions energy: -121.912 where: short stacking energy: -59.519 Base-Backbone interact. energy: -0.897 local terms energy: -109.795760 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -203.474681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.474681 (E_RNA) where: Base-Base interactions energy: -118.594 where: short stacking energy: -78.832 Base-Backbone interact. energy: 0.792 local terms energy: -85.672609 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -16.537 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: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -196.076614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.076614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.076614 (E_RNA) where: Base-Base interactions energy: -109.611 where: short stacking energy: -65.291 Base-Backbone interact. energy: -0.238 local terms energy: -86.227583 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -161.081543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.081543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.081543 (E_RNA) where: Base-Base interactions energy: -64.302 where: short stacking energy: -51.232 Base-Backbone interact. energy: 0.716 local terms energy: -97.495294 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -478.132552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.132552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.132552 (E_RNA) where: Base-Base interactions energy: -323.148 where: short stacking energy: -151.775 Base-Backbone interact. energy: -0.130 local terms energy: -154.854200 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -465.892644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.892644 (E_RNA) where: Base-Base interactions energy: -309.596 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.139 local terms energy: -156.158411 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -460.422730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.422730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.422730 (E_RNA) where: Base-Base interactions energy: -307.049 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.031 local terms energy: -153.342509 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.866 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: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -450.659624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.659624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.659624 (E_RNA) where: Base-Base interactions energy: -305.768 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.022 local terms energy: -144.869832 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -438.075723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.075723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.075723 (E_RNA) where: Base-Base interactions energy: -295.054 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.591 local terms energy: -142.430837 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -427.590823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.590823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.590823 (E_RNA) where: Base-Base interactions energy: -281.135 where: short stacking energy: -123.975 Base-Backbone interact. energy: -0.101 local terms energy: -146.355272 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -225.706335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.706335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.706335 (E_RNA) where: Base-Base interactions energy: -131.582 where: short stacking energy: -80.049 Base-Backbone interact. energy: -0.377 local terms energy: -93.747339 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -233.400034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.400034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.400034 (E_RNA) where: Base-Base interactions energy: -123.925 where: short stacking energy: -80.789 Base-Backbone interact. energy: -0.708 local terms energy: -108.766429 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -210.628771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.628771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.628771 (E_RNA) where: Base-Base interactions energy: -119.516 where: short stacking energy: -56.383 Base-Backbone interact. energy: 0.822 local terms energy: -91.934423 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -154.896121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.896121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.896121 (E_RNA) where: Base-Base interactions energy: -62.816 where: short stacking energy: -41.685 Base-Backbone interact. energy: -0.346 local terms energy: -91.734475 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -465.019313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.019313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.019313 (E_RNA) where: Base-Base interactions energy: -310.635 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.152 local terms energy: -154.232383 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -43.021 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -472.642722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.642722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.642722 (E_RNA) where: Base-Base interactions energy: -316.232 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.019 local terms energy: -156.392309 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -460.132658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.132658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.132658 (E_RNA) where: Base-Base interactions energy: -311.137 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.020 local terms energy: -148.975486 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -450.833517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.833517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.833517 (E_RNA) where: Base-Base interactions energy: -302.332 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.001 local terms energy: -148.500177 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -457.457693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.457693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.457693 (E_RNA) where: Base-Base interactions energy: -308.940 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.138 local terms energy: -148.379708 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -424.449724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.449724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.449724 (E_RNA) where: Base-Base interactions energy: -287.446 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.019 local terms energy: -136.984240 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -211.118449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.118449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.118449 (E_RNA) where: Base-Base interactions energy: -124.528 where: short stacking energy: -75.680 Base-Backbone interact. energy: 1.215 local terms energy: -87.804956 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: 0.693 tors. eta vs tors. theta energy: -16.998 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -227.602625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.602625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.602625 (E_RNA) where: Base-Base interactions energy: -130.395 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.845 local terms energy: -96.362295 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -15.207 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: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -198.396645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.396645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.396645 (E_RNA) where: Base-Base interactions energy: -98.482 where: short stacking energy: -54.009 Base-Backbone interact. energy: -0.452 local terms energy: -99.463124 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -170.195184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.195184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.195184 (E_RNA) where: Base-Base interactions energy: -85.213 where: short stacking energy: -42.081 Base-Backbone interact. energy: -0.528 local terms energy: -84.454036 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: 3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -481.290796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.290796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.290796 (E_RNA) where: Base-Base interactions energy: -320.962 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.339 local terms energy: -159.989815 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.507 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: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -463.717417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.717417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.717417 (E_RNA) where: Base-Base interactions energy: -306.564 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.135 local terms energy: -157.018760 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -465.475576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.475576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.475576 (E_RNA) where: Base-Base interactions energy: -312.370 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.046 local terms energy: -153.059632 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -457.819672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.819672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.819672 (E_RNA) where: Base-Base interactions energy: -311.393 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.156 local terms energy: -146.270322 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -420.796735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.796735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.796735 (E_RNA) where: Base-Base interactions energy: -290.764 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.287 local terms energy: -129.745560 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -433.934039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.934039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.934039 (E_RNA) where: Base-Base interactions energy: -295.087 where: short stacking energy: -130.366 Base-Backbone interact. energy: -0.914 local terms energy: -137.932970 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -38.165 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -231.997632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.997632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.997632 (E_RNA) where: Base-Base interactions energy: -146.584 where: short stacking energy: -67.083 Base-Backbone interact. energy: 1.645 local terms energy: -87.059090 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.042 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -210.170427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.170427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.170427 (E_RNA) where: Base-Base interactions energy: -114.226 where: short stacking energy: -69.817 Base-Backbone interact. energy: -0.338 local terms energy: -95.606330 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -214.146242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.146242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.146242 (E_RNA) where: Base-Base interactions energy: -123.363 where: short stacking energy: -62.610 Base-Backbone interact. energy: -0.772 local terms energy: -90.011712 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -9.301 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -196.143800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.143800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.143800 (E_RNA) where: Base-Base interactions energy: -105.085 where: short stacking energy: -62.115 Base-Backbone interact. energy: -0.359 local terms energy: -90.699392 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -3.404 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -470.799964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.799964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.799964 (E_RNA) where: Base-Base interactions energy: -316.555 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.178 local terms energy: -154.067309 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -43.240 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -460.674203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.674203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.674203 (E_RNA) where: Base-Base interactions energy: -316.227 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.098 local terms energy: -144.349223 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -456.127135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.127135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.127135 (E_RNA) where: Base-Base interactions energy: -312.642 where: short stacking energy: -144.554 Base-Backbone interact. energy: 0.462 local terms energy: -143.947565 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -442.647676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.647676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.647676 (E_RNA) where: Base-Base interactions energy: -309.683 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.804 local terms energy: -132.160944 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -438.140150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.140150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.140150 (E_RNA) where: Base-Base interactions energy: -305.128 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.004 local terms energy: -133.008858 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -419.112603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.112603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.112603 (E_RNA) where: Base-Base interactions energy: -278.753 where: short stacking energy: -127.623 Base-Backbone interact. energy: -0.593 local terms energy: -139.765827 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -234.208933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.208933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.208933 (E_RNA) where: Base-Base interactions energy: -128.969 where: short stacking energy: -67.427 Base-Backbone interact. energy: -0.136 local terms energy: -105.103480 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -244.170484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.170484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.170484 (E_RNA) where: Base-Base interactions energy: -161.989 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.844 local terms energy: -81.337142 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -15.270 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -204.249736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.249736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.249736 (E_RNA) where: Base-Base interactions energy: -108.098 where: short stacking energy: -56.448 Base-Backbone interact. energy: -1.131 local terms energy: -95.020355 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -162.978785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.978785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.978785 (E_RNA) where: Base-Base interactions energy: -81.022 where: short stacking energy: -44.328 Base-Backbone interact. energy: -0.260 local terms energy: -81.696759 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: 3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -487.094085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.094085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.094085 (E_RNA) where: Base-Base interactions energy: -330.767 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.232 local terms energy: -156.094835 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -464.493165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.493165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.493165 (E_RNA) where: Base-Base interactions energy: -311.865 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.291 local terms energy: -152.336741 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -466.160134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.160134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.160134 (E_RNA) where: Base-Base interactions energy: -312.463 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.071 local terms energy: -153.626560 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -41.262 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -454.377446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.377446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.377446 (E_RNA) where: Base-Base interactions energy: -300.052 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.165 local terms energy: -154.160778 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -46.344 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -442.353880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.353880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.353880 (E_RNA) where: Base-Base interactions energy: -294.475 where: short stacking energy: -136.260 Base-Backbone interact. energy: -1.761 local terms energy: -146.118089 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -439.119576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.119576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.119576 (E_RNA) where: Base-Base interactions energy: -289.299 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.084 local terms energy: -149.736071 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -265.714446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.714446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.714446 (E_RNA) where: Base-Base interactions energy: -174.279 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.471 local terms energy: -90.964049 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -15.235 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: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -229.941984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.941984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.941984 (E_RNA) where: Base-Base interactions energy: -128.535 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.744 local terms energy: -100.662250 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -18.238 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -134.618613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.618613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.618613 (E_RNA) where: Base-Base interactions energy: -51.636 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.394 local terms energy: -82.588697 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: 2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -187.564745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.564745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.564745 (E_RNA) where: Base-Base interactions energy: -101.578 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.779 local terms energy: -85.207475 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -4.106 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -484.332884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.332884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.332884 (E_RNA) where: Base-Base interactions energy: -329.833 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.858 local terms energy: -153.641932 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -45.829 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -457.247452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.247452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.247452 (E_RNA) where: Base-Base interactions energy: -302.571 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.776 local terms energy: -153.900466 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -41.198 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: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -465.218701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.218701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.218701 (E_RNA) where: Base-Base interactions energy: -313.884 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.006 local terms energy: -151.328221 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -450.870255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.870255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.870255 (E_RNA) where: Base-Base interactions energy: -308.520 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.477 local terms energy: -141.873214 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -436.780760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.780760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.780760 (E_RNA) where: Base-Base interactions energy: -288.710 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.294 local terms energy: -147.776461 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -435.533907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.533907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.533907 (E_RNA) where: Base-Base interactions energy: -285.721 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.040 local terms energy: -149.772179 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -286.487779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.487779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.487779 (E_RNA) where: Base-Base interactions energy: -176.591 where: short stacking energy: -83.430 Base-Backbone interact. energy: -0.611 local terms energy: -109.285432 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -13.862 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -223.004519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.004519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.004519 (E_RNA) where: Base-Base interactions energy: -133.340 where: short stacking energy: -69.431 Base-Backbone interact. energy: 0.835 local terms energy: -90.499886 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -135.376791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.376791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.376791 (E_RNA) where: Base-Base interactions energy: -60.257 where: short stacking energy: -56.893 Base-Backbone interact. energy: 1.980 local terms energy: -77.099575 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -188.893604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.893604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.893604 (E_RNA) where: Base-Base interactions energy: -114.157 where: short stacking energy: -64.560 Base-Backbone interact. energy: 3.472 local terms energy: -78.208220 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: 0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -488.766768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.766768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.766768 (E_RNA) where: Base-Base interactions energy: -319.678 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.280 local terms energy: -168.808546 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -467.912393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.912393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.912393 (E_RNA) where: Base-Base interactions energy: -316.260 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.307 local terms energy: -151.345200 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -451.446524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.446524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.446524 (E_RNA) where: Base-Base interactions energy: -311.474 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.021 local terms energy: -139.952303 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -452.249785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.249785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.249785 (E_RNA) where: Base-Base interactions energy: -305.331 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.246 local terms energy: -146.673309 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -439.764380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.764380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.764380 (E_RNA) where: Base-Base interactions energy: -304.222 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.287 local terms energy: -135.255396 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -17.901 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -425.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.694669 (E_RNA) where: Base-Base interactions energy: -285.344 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.377 local terms energy: -139.974041 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -289.782852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.782852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.782852 (E_RNA) where: Base-Base interactions energy: -192.697 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.144 local terms energy: -96.942471 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -228.564777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.564777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.564777 (E_RNA) where: Base-Base interactions energy: -119.720 where: short stacking energy: -64.438 Base-Backbone interact. energy: -2.037 local terms energy: -106.808021 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -13.326 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -204.951172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.951172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.951172 (E_RNA) where: Base-Base interactions energy: -119.005 where: short stacking energy: -61.426 Base-Backbone interact. energy: -1.198 local terms energy: -84.748173 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -140.620454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.620454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.620454 (E_RNA) where: Base-Base interactions energy: -49.252 where: short stacking energy: -42.101 Base-Backbone interact. energy: -0.334 local terms energy: -91.034295 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -1.895 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -491.743181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.743181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.743181 (E_RNA) where: Base-Base interactions energy: -326.597 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.001 local terms energy: -165.144846 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -43.750 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -465.910473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.910473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.910473 (E_RNA) where: Base-Base interactions energy: -314.352 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.219 local terms energy: -151.339810 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -446.121877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.121877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121877 (E_RNA) where: Base-Base interactions energy: -295.327 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.449 local terms energy: -150.345459 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -436.568184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.568184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.568184 (E_RNA) where: Base-Base interactions energy: -313.053 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.337 local terms energy: -123.178347 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -460.397149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.397149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.397149 (E_RNA) where: Base-Base interactions energy: -310.915 where: short stacking energy: -131.969 Base-Backbone interact. energy: -1.528 local terms energy: -147.954236 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -420.679468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.679468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.679468 (E_RNA) where: Base-Base interactions energy: -289.574 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.053 local terms energy: -131.052638 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -294.854730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.854730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.854730 (E_RNA) where: Base-Base interactions energy: -181.833 where: short stacking energy: -77.545 Base-Backbone interact. energy: 0.549 local terms energy: -113.571110 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -14.694 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -262.737247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.737247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.737247 (E_RNA) where: Base-Base interactions energy: -154.873 where: short stacking energy: -76.782 Base-Backbone interact. energy: 0.174 local terms energy: -108.038362 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -17.900 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -208.189648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.189648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.189648 (E_RNA) where: Base-Base interactions energy: -112.598 where: short stacking energy: -66.648 Base-Backbone interact. energy: -0.339 local terms energy: -95.252701 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -131.331424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.331424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331424 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -39.711 Base-Backbone interact. energy: 2.711 local terms energy: -84.574394 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: 3.390 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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -479.342309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.342309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.342309 (E_RNA) where: Base-Base interactions energy: -315.528 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.241 local terms energy: -163.572834 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -470.238014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.238014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.238014 (E_RNA) where: Base-Base interactions energy: -318.759 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.009 local terms energy: -151.470247 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -443.609624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.609624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.609624 (E_RNA) where: Base-Base interactions energy: -296.948 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.743 local terms energy: -145.918652 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -450.839563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.839563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.839563 (E_RNA) where: Base-Base interactions energy: -309.040 where: short stacking energy: -143.132 Base-Backbone interact. energy: -0.580 local terms energy: -141.219574 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -432.681374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.681374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.681374 (E_RNA) where: Base-Base interactions energy: -284.996 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.306 local terms energy: -147.379575 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -33.105 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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -427.143709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.143709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.143709 (E_RNA) where: Base-Base interactions energy: -284.942 where: short stacking energy: -127.543 Base-Backbone interact. energy: -0.461 local terms energy: -141.740452 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -36.147 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: 380 Temperature: 1.200000 Total energy: -314.489188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.489188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.489188 (E_RNA) where: Base-Base interactions energy: -207.007 where: short stacking energy: -85.808 Base-Backbone interact. energy: -1.100 local terms energy: -106.382140 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -284.118039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.118039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.118039 (E_RNA) where: Base-Base interactions energy: -177.419 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.624 local terms energy: -106.075454 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -218.587094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.587094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.587094 (E_RNA) where: Base-Base interactions energy: -128.796 where: short stacking energy: -67.654 Base-Backbone interact. energy: -0.672 local terms energy: -89.119068 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -127.109387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.109387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.109387 (E_RNA) where: Base-Base interactions energy: -44.028 where: short stacking energy: -43.666 Base-Backbone interact. energy: 1.123 local terms energy: -84.204289 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: 2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -487.189701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.189701 (E_RNA) where: Base-Base interactions energy: -324.766 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.010 local terms energy: -162.413876 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.257 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -469.417120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.417120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.417120 (E_RNA) where: Base-Base interactions energy: -316.274 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.011 local terms energy: -153.132392 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.356 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: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -455.948801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.948801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.948801 (E_RNA) where: Base-Base interactions energy: -313.232 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.045 local terms energy: -142.672128 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -39.498 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: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -447.241760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.241760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.241760 (E_RNA) where: Base-Base interactions energy: -300.188 where: short stacking energy: -139.683 Base-Backbone interact. energy: -0.594 local terms energy: -146.459775 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -439.534999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.534999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.534999 (E_RNA) where: Base-Base interactions energy: -297.073 where: short stacking energy: -137.648 Base-Backbone interact. energy: 2.940 local terms energy: -145.402548 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -45.060 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -432.035227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.035227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.035227 (E_RNA) where: Base-Base interactions energy: -294.863 where: short stacking energy: -123.267 Base-Backbone interact. energy: -0.073 local terms energy: -137.098799 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -290.645616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.645616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.645616 (E_RNA) where: Base-Base interactions energy: -192.875 where: short stacking energy: -88.566 Base-Backbone interact. energy: 0.514 local terms energy: -98.284707 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -273.237041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.237041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.237041 (E_RNA) where: Base-Base interactions energy: -169.522 where: short stacking energy: -75.530 Base-Backbone interact. energy: -0.226 local terms energy: -103.488388 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -7.947 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -209.878919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.878919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.878919 (E_RNA) where: Base-Base interactions energy: -108.616 where: short stacking energy: -53.430 Base-Backbone interact. energy: -0.405 local terms energy: -100.857861 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -139.283762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.283762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.283762 (E_RNA) where: Base-Base interactions energy: -52.764 where: short stacking energy: -52.764 Base-Backbone interact. energy: -0.441 local terms energy: -86.079198 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -7.690 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: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -476.866253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.866253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.866253 (E_RNA) where: Base-Base interactions energy: -323.985 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.639 local terms energy: -152.241505 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -462.378703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.378703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.378703 (E_RNA) where: Base-Base interactions energy: -310.725 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.105 local terms energy: -151.548324 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -448.635096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.635096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.635096 (E_RNA) where: Base-Base interactions energy: -307.997 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.034 local terms energy: -140.604086 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -455.248615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.248615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.248615 (E_RNA) where: Base-Base interactions energy: -304.589 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.023 local terms energy: -150.636892 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -40.017 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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -438.465877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.465877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.465877 (E_RNA) where: Base-Base interactions energy: -295.648 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.425 local terms energy: -142.393658 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -427.016622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.016622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.016622 (E_RNA) where: Base-Base interactions energy: -284.149 where: short stacking energy: -129.264 Base-Backbone interact. energy: -0.028 local terms energy: -142.839256 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -289.213659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.213659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.213659 (E_RNA) where: Base-Base interactions energy: -182.177 where: short stacking energy: -83.652 Base-Backbone interact. energy: -0.285 local terms energy: -106.751783 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -216.723889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.723889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.723889 (E_RNA) where: Base-Base interactions energy: -119.337 where: short stacking energy: -70.272 Base-Backbone interact. energy: 1.800 local terms energy: -99.186583 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -209.673979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.673979 (E_RNA) where: Base-Base interactions energy: -114.014 where: short stacking energy: -59.218 Base-Backbone interact. energy: 0.252 local terms energy: -95.911745 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -12.632 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -134.580262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.580262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.580262 (E_RNA) where: Base-Base interactions energy: -46.447 where: short stacking energy: -46.385 Base-Backbone interact. energy: -0.439 local terms energy: -87.693639 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -468.430842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.430842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.430842 (E_RNA) where: Base-Base interactions energy: -310.876 where: short stacking energy: -139.270 Base-Backbone interact. energy: -0.069 local terms energy: -157.485672 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -483.626704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.626704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.626704 (E_RNA) where: Base-Base interactions energy: -316.916 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.056 local terms energy: -166.654730 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -471.362919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.362919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.362919 (E_RNA) where: Base-Base interactions energy: -319.079 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.426 local terms energy: -151.857823 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -443.381080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.381080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.381080 (E_RNA) where: Base-Base interactions energy: -308.149 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.029 local terms energy: -135.202964 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -442.099073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.099073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.099073 (E_RNA) where: Base-Base interactions energy: -309.339 where: short stacking energy: -137.914 Base-Backbone interact. energy: -0.119 local terms energy: -132.640901 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -424.937278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.937278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.937278 (E_RNA) where: Base-Base interactions energy: -289.175 where: short stacking energy: -126.520 Base-Backbone interact. energy: 0.664 local terms energy: -136.426397 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -307.030657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.030657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.030657 (E_RNA) where: Base-Base interactions energy: -192.380 where: short stacking energy: -91.899 Base-Backbone interact. energy: -1.043 local terms energy: -113.607683 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -241.337753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.337753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.337753 (E_RNA) where: Base-Base interactions energy: -134.762 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.120 local terms energy: -106.455706 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -14.464 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -211.708606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.708606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.708606 (E_RNA) where: Base-Base interactions energy: -116.026 where: short stacking energy: -75.045 Base-Backbone interact. energy: -1.165 local terms energy: -94.517581 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -135.107871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.107871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.107871 (E_RNA) where: Base-Base interactions energy: -60.577 where: short stacking energy: -49.634 Base-Backbone interact. energy: 1.935 local terms energy: -76.465887 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -489.599134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.599134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599134 (E_RNA) where: Base-Base interactions energy: -333.248 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.003 local terms energy: -156.347399 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -457.440855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.440855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.440855 (E_RNA) where: Base-Base interactions energy: -315.481 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.142 local terms energy: -141.818568 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -455.715791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.715791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.715791 (E_RNA) where: Base-Base interactions energy: -301.365 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.539 local terms energy: -153.812450 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -45.687 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -457.682615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.682615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.682615 (E_RNA) where: Base-Base interactions energy: -310.317 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.262 local terms energy: -147.103418 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -41.699 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -432.729471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.729471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.729471 (E_RNA) where: Base-Base interactions energy: -284.813 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.506 local terms energy: -147.409969 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -433.918508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.918508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.918508 (E_RNA) where: Base-Base interactions energy: -295.796 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.206 local terms energy: -137.916429 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.142 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -294.670747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.670747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.670747 (E_RNA) where: Base-Base interactions energy: -191.839 where: short stacking energy: -85.792 Base-Backbone interact. energy: 0.276 local terms energy: -103.107550 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -226.033862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.033862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.033862 (E_RNA) where: Base-Base interactions energy: -128.328 where: short stacking energy: -78.093 Base-Backbone interact. energy: 1.515 local terms energy: -99.221515 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -12.621 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -207.346729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.346729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.346729 (E_RNA) where: Base-Base interactions energy: -112.144 where: short stacking energy: -61.608 Base-Backbone interact. energy: -0.404 local terms energy: -94.799005 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -137.588294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.588294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.588294 (E_RNA) where: Base-Base interactions energy: -58.383 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.657 local terms energy: -78.548562 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -5.457 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -474.097453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.097453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.097453 (E_RNA) where: Base-Base interactions energy: -313.954 where: short stacking energy: -148.403 Base-Backbone interact. energy: 0.457 local terms energy: -160.600530 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -459.218397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.218397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.218397 (E_RNA) where: Base-Base interactions energy: -307.859 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.724 local terms energy: -150.634709 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -445.506305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.506305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.506305 (E_RNA) where: Base-Base interactions energy: -299.181 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.188 local terms energy: -146.137012 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -40.452 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: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -453.995106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.995106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.995106 (E_RNA) where: Base-Base interactions energy: -307.366 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.022 local terms energy: -146.606866 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -443.306813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.306813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.306813 (E_RNA) where: Base-Base interactions energy: -304.199 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.105 local terms energy: -139.002917 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -40.710 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -424.623175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.623175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.623175 (E_RNA) where: Base-Base interactions energy: -297.203 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.012 local terms energy: -127.407370 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -38.284 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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -297.972574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.972574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.972574 (E_RNA) where: Base-Base interactions energy: -183.320 where: short stacking energy: -90.689 Base-Backbone interact. energy: -0.227 local terms energy: -114.425960 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -223.899183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.899183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.899183 (E_RNA) where: Base-Base interactions energy: -111.432 where: short stacking energy: -67.417 Base-Backbone interact. energy: 0.073 local terms energy: -112.540827 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -191.941458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.941458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.941458 (E_RNA) where: Base-Base interactions energy: -96.811 where: short stacking energy: -47.206 Base-Backbone interact. energy: -0.486 local terms energy: -94.644561 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: 3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -168.838697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.838697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.838697 (E_RNA) where: Base-Base interactions energy: -84.054 where: short stacking energy: -43.892 Base-Backbone interact. energy: -1.324 local terms energy: -83.460964 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: 5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -484.740283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.740283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.740283 (E_RNA) where: Base-Base interactions energy: -320.018 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.814 local terms energy: -163.908705 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.415 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -465.275879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.275879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.275879 (E_RNA) where: Base-Base interactions energy: -317.176 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.160 local terms energy: -147.940271 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -18.873 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: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -452.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.281566 (E_RNA) where: Base-Base interactions energy: -304.024 where: short stacking energy: -138.176 Base-Backbone interact. energy: -0.084 local terms energy: -148.173138 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -449.614808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.614808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.614808 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.073 local terms energy: -144.017985 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -437.618896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.618896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.618896 (E_RNA) where: Base-Base interactions energy: -299.302 where: short stacking energy: -138.617 Base-Backbone interact. energy: -0.644 local terms energy: -137.673578 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -426.289264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.289264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.289264 (E_RNA) where: Base-Base interactions energy: -287.011 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.479 local terms energy: -138.799649 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -298.146542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.146542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.146542 (E_RNA) where: Base-Base interactions energy: -178.682 where: short stacking energy: -91.300 Base-Backbone interact. energy: 0.844 local terms energy: -120.308502 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -231.996004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.996004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.996004 (E_RNA) where: Base-Base interactions energy: -142.980 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.604 local terms energy: -88.411916 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -12.822 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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -165.742357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.742357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.742357 (E_RNA) where: Base-Base interactions energy: -81.968 where: short stacking energy: -49.320 Base-Backbone interact. energy: -0.846 local terms energy: -82.928472 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -199.030898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.030898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.030898 (E_RNA) where: Base-Base interactions energy: -105.678 where: short stacking energy: -54.622 Base-Backbone interact. energy: -1.060 local terms energy: -92.292902 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -0.494 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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -486.414888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.414888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414888 (E_RNA) where: Base-Base interactions energy: -326.867 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.002 local terms energy: -159.545839 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -465.854852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.854852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.854852 (E_RNA) where: Base-Base interactions energy: -312.313 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.419 local terms energy: -153.122610 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -458.433147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.433147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.433147 (E_RNA) where: Base-Base interactions energy: -313.938 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.352 local terms energy: -144.142761 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -39.533 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -444.072582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.072582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.072582 (E_RNA) where: Base-Base interactions energy: -302.191 where: short stacking energy: -138.029 Base-Backbone interact. energy: 1.196 local terms energy: -143.077357 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -44.462 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: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -438.392891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.392891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.392891 (E_RNA) where: Base-Base interactions energy: -302.338 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.011 local terms energy: -136.043809 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -41.100 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -420.520172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.520172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.520172 (E_RNA) where: Base-Base interactions energy: -289.728 where: short stacking energy: -126.745 Base-Backbone interact. energy: 0.573 local terms energy: -131.365483 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -36.481 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -310.131649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.131649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.131649 (E_RNA) where: Base-Base interactions energy: -206.477 where: short stacking energy: -93.922 Base-Backbone interact. energy: 1.102 local terms energy: -104.756169 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -158.744447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.744447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.744447 (E_RNA) where: Base-Base interactions energy: -67.024 where: short stacking energy: -59.821 Base-Backbone interact. energy: -0.739 local terms energy: -90.981850 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -6.490 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -220.743244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.743244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.743244 (E_RNA) where: Base-Base interactions energy: -127.197 where: short stacking energy: -66.757 Base-Backbone interact. energy: 0.953 local terms energy: -94.499685 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -5.181 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -174.349046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.349046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.349046 (E_RNA) where: Base-Base interactions energy: -90.164 where: short stacking energy: -59.771 Base-Backbone interact. energy: -0.340 local terms energy: -83.844948 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -490.938180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.938180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.938180 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.520 local terms energy: -159.154765 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -46.889 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -463.933929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.933929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.933929 (E_RNA) where: Base-Base interactions energy: -313.797 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.003 local terms energy: -150.133986 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -41.790 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: 388 Temperature: 1.000000 Total energy: -441.303378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.303378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.303378 (E_RNA) where: Base-Base interactions energy: -291.785 where: short stacking energy: -127.163 Base-Backbone interact. energy: -0.231 local terms energy: -149.288157 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -448.790818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.790818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.790818 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -133.105 Base-Backbone interact. energy: 1.663 local terms energy: -154.144001 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -454.316599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.316599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.316599 (E_RNA) where: Base-Base interactions energy: -311.973 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.032 local terms energy: -142.310913 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -413.029656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.029656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.029656 (E_RNA) where: Base-Base interactions energy: -274.688 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.040 local terms energy: -138.301335 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -35.622 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -311.288570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.288570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.288570 (E_RNA) where: Base-Base interactions energy: -196.084 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.303 local terms energy: -114.900981 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -161.954634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.954634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.954634 (E_RNA) where: Base-Base interactions energy: -61.524 where: short stacking energy: -55.872 Base-Backbone interact. energy: 0.402 local terms energy: -100.832552 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -205.346368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.346368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.346368 (E_RNA) where: Base-Base interactions energy: -115.718 where: short stacking energy: -63.969 Base-Backbone interact. energy: -0.479 local terms energy: -89.149698 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -12.416 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -141.667498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.667498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.667498 (E_RNA) where: Base-Base interactions energy: -58.314 where: short stacking energy: -53.368 Base-Backbone interact. energy: -0.028 local terms energy: -83.325575 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -10.675 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -478.372085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.372085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.372085 (E_RNA) where: Base-Base interactions energy: -323.144 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.001 local terms energy: -155.226617 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -466.793860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.793860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.793860 (E_RNA) where: Base-Base interactions energy: -326.447 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.234 local terms energy: -140.113179 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -20.770 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -444.697923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.697923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.697923 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -131.275 Base-Backbone interact. energy: 0.168 local terms energy: -149.645760 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.342 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -448.611912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.611912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.611912 (E_RNA) where: Base-Base interactions energy: -301.344 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.078 local terms energy: -147.189264 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -23.587 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -434.084800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.084800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.084800 (E_RNA) where: Base-Base interactions energy: -285.821 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.282 local terms energy: -147.981544 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -425.205014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.205014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.205014 (E_RNA) where: Base-Base interactions energy: -291.623 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.110 local terms energy: -133.472397 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -312.642200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.642200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.642200 (E_RNA) where: Base-Base interactions energy: -196.552 where: short stacking energy: -91.795 Base-Backbone interact. energy: -0.411 local terms energy: -115.678879 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -208.842770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.842770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.842770 (E_RNA) where: Base-Base interactions energy: -117.994 where: short stacking energy: -58.295 Base-Backbone interact. energy: -0.465 local terms energy: -90.383900 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -140.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.343280 (E_RNA) where: Base-Base interactions energy: -53.581 where: short stacking energy: -41.625 Base-Backbone interact. energy: -0.381 local terms energy: -86.380696 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -126.957336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.957336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.957336 (E_RNA) where: Base-Base interactions energy: -36.897 where: short stacking energy: -31.141 Base-Backbone interact. energy: 1.339 local terms energy: -91.399760 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: 0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -474.081010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.081010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.081010 (E_RNA) where: Base-Base interactions energy: -326.782 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.093 local terms energy: -147.205916 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -41.936 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -466.114498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.114498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114498 (E_RNA) where: Base-Base interactions energy: -319.142 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.628 local terms energy: -146.344427 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -455.612112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.612112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.612112 (E_RNA) where: Base-Base interactions energy: -312.996 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.380 local terms energy: -142.236438 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -437.096671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.096671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.096671 (E_RNA) where: Base-Base interactions energy: -296.210 where: short stacking energy: -133.588 Base-Backbone interact. energy: 1.989 local terms energy: -142.875939 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -37.160 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -433.428146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.428146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.428146 (E_RNA) where: Base-Base interactions energy: -297.154 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.363 local terms energy: -135.911619 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -13.659 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -437.552037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.552037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.552037 (E_RNA) where: Base-Base interactions energy: -298.760 where: short stacking energy: -128.703 Base-Backbone interact. energy: -0.250 local terms energy: -138.542006 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -331.713330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.713330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.713330 (E_RNA) where: Base-Base interactions energy: -204.498 where: short stacking energy: -92.207 Base-Backbone interact. energy: -0.162 local terms energy: -127.052789 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -21.915 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -225.894948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.894948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.894948 (E_RNA) where: Base-Base interactions energy: -121.211 where: short stacking energy: -71.838 Base-Backbone interact. energy: -0.496 local terms energy: -104.187239 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -132.449076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.449076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.449076 (E_RNA) where: Base-Base interactions energy: -42.782 where: short stacking energy: -23.472 Base-Backbone interact. energy: 0.520 local terms energy: -90.187249 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -3.367 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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -139.274031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.274031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.274031 (E_RNA) where: Base-Base interactions energy: -60.991 where: short stacking energy: -33.596 Base-Backbone interact. energy: -0.293 local terms energy: -77.989952 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: 9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -477.409128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.409128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.409128 (E_RNA) where: Base-Base interactions energy: -327.519 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.046 local terms energy: -149.844044 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -460.014660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.014660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.014660 (E_RNA) where: Base-Base interactions energy: -315.219 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.272 local terms energy: -144.523845 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -38.855 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: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -457.599103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.599103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.599103 (E_RNA) where: Base-Base interactions energy: -303.207 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.088 local terms energy: -154.303991 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -45.768 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: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -443.855342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.855342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.855342 (E_RNA) where: Base-Base interactions energy: -298.853 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.909 local terms energy: -144.093382 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -452.600451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.600451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.600451 (E_RNA) where: Base-Base interactions energy: -303.812 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.077 local terms energy: -148.711618 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -411.305560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.305560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.305560 (E_RNA) where: Base-Base interactions energy: -283.631 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.090 local terms energy: -127.584379 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.161 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -353.865632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.865632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.865632 (E_RNA) where: Base-Base interactions energy: -239.637 where: short stacking energy: -110.800 Base-Backbone interact. energy: 0.816 local terms energy: -115.044375 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -26.580 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -226.404433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.404433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.404433 (E_RNA) where: Base-Base interactions energy: -117.336 where: short stacking energy: -75.225 Base-Backbone interact. energy: -0.477 local terms energy: -108.592170 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -146.146832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.146832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.146832 (E_RNA) where: Base-Base interactions energy: -54.580 where: short stacking energy: -50.560 Base-Backbone interact. energy: -0.154 local terms energy: -91.413044 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -132.710847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.710847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.710847 (E_RNA) where: Base-Base interactions energy: -59.570 where: short stacking energy: -39.085 Base-Backbone interact. energy: -0.259 local terms energy: -72.882105 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: 0.007 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -479.160514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.160514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.160514 (E_RNA) where: Base-Base interactions energy: -320.975 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.002 local terms energy: -158.183834 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.306 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -472.428851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.428851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428851 (E_RNA) where: Base-Base interactions energy: -327.701 where: short stacking energy: -138.494 Base-Backbone interact. energy: -0.890 local terms energy: -143.838082 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.925 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -469.393273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.393273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.393273 (E_RNA) where: Base-Base interactions energy: -319.360 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.630 local terms energy: -149.403361 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -39.948 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -449.522879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.522879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.522879 (E_RNA) where: Base-Base interactions energy: -299.749 where: short stacking energy: -142.960 Base-Backbone interact. energy: 0.110 local terms energy: -149.883948 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.945 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -441.673702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.673702 (E_RNA) where: Base-Base interactions energy: -295.870 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.250 local terms energy: -145.553392 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -408.892555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.892555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.892555 (E_RNA) where: Base-Base interactions energy: -275.714 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.184 local terms energy: -132.994124 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -344.363453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.363453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.363453 (E_RNA) where: Base-Base interactions energy: -223.163 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.123 local terms energy: -121.077681 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -228.432153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.432153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.432153 (E_RNA) where: Base-Base interactions energy: -118.301 where: short stacking energy: -74.793 Base-Backbone interact. energy: -1.039 local terms energy: -109.092360 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -162.076659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.076659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.076659 (E_RNA) where: Base-Base interactions energy: -59.120 where: short stacking energy: -50.339 Base-Backbone interact. energy: -0.245 local terms energy: -102.712077 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -11.277 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -152.432340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.432340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.432340 (E_RNA) where: Base-Base interactions energy: -49.824 where: short stacking energy: -42.534 Base-Backbone interact. energy: -1.168 local terms energy: -101.440805 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -472.848072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.848072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.848072 (E_RNA) where: Base-Base interactions energy: -318.877 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.289 local terms energy: -153.682280 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -19.535 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: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -475.930984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.930984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.930984 (E_RNA) where: Base-Base interactions energy: -318.280 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.001 local terms energy: -157.650121 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -47.390 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -455.182967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.182967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.182967 (E_RNA) where: Base-Base interactions energy: -310.948 where: short stacking energy: -142.304 Base-Backbone interact. energy: -0.580 local terms energy: -143.655235 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -20.859 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -433.842135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.842135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.842135 (E_RNA) where: Base-Base interactions energy: -289.435 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.521 local terms energy: -143.885703 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.280 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -433.278086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.278086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.278086 (E_RNA) where: Base-Base interactions energy: -300.318 where: short stacking energy: -139.052 Base-Backbone interact. energy: 0.049 local terms energy: -133.008875 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -423.534624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.534624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.534624 (E_RNA) where: Base-Base interactions energy: -294.337 where: short stacking energy: -125.564 Base-Backbone interact. energy: -0.234 local terms energy: -128.962765 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -346.915324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.915324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.915324 (E_RNA) where: Base-Base interactions energy: -232.592 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.325 local terms energy: -113.998913 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -224.479017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.479017 (E_RNA) where: Base-Base interactions energy: -122.211 where: short stacking energy: -69.987 Base-Backbone interact. energy: -1.045 local terms energy: -101.223035 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -15.050 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -151.944721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.944721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.944721 (E_RNA) where: Base-Base interactions energy: -51.699 where: short stacking energy: -43.452 Base-Backbone interact. energy: 0.836 local terms energy: -101.081275 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -132.341116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.341116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.341116 (E_RNA) where: Base-Base interactions energy: -44.092 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.332 local terms energy: -87.917530 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -475.809304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.809304 (E_RNA) where: Base-Base interactions energy: -318.268 where: short stacking energy: -152.801 Base-Backbone interact. energy: -0.158 local terms energy: -157.383577 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -464.490562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.490562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.490562 (E_RNA) where: Base-Base interactions energy: -307.836 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.126 local terms energy: -156.528036 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -43.844 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: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -458.776304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.776304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.776304 (E_RNA) where: Base-Base interactions energy: -304.820 where: short stacking energy: -137.898 Base-Backbone interact. energy: 0.065 local terms energy: -154.021606 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -443.561879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.561879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.561879 (E_RNA) where: Base-Base interactions energy: -300.443 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.241 local terms energy: -142.877232 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -432.603478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.603478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.603478 (E_RNA) where: Base-Base interactions energy: -286.610 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.090 local terms energy: -145.904335 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -39.881 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -428.344647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.344647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.344647 (E_RNA) where: Base-Base interactions energy: -295.295 where: short stacking energy: -133.124 Base-Backbone interact. energy: -0.080 local terms energy: -132.969711 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -326.895617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.895617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.895617 (E_RNA) where: Base-Base interactions energy: -215.441 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.633 local terms energy: -110.821413 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -19.925 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -216.145395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.145395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.145395 (E_RNA) where: Base-Base interactions energy: -117.946 where: short stacking energy: -72.020 Base-Backbone interact. energy: -2.095 local terms energy: -96.104287 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -8.634 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: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -149.206439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.206439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.206439 (E_RNA) where: Base-Base interactions energy: -52.615 where: short stacking energy: -50.420 Base-Backbone interact. energy: -0.684 local terms energy: -95.907676 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -16.087 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -167.877448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.877448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.877448 (E_RNA) where: Base-Base interactions energy: -86.419 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.012 local terms energy: -81.446625 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: 2.605 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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -479.927097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.927097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.927097 (E_RNA) where: Base-Base interactions energy: -321.222 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.611 local terms energy: -158.094282 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -463.831773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.831773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.831773 (E_RNA) where: Base-Base interactions energy: -327.537 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.018 local terms energy: -136.276559 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.088 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: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -462.911991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.911991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.911991 (E_RNA) where: Base-Base interactions energy: -308.194 where: short stacking energy: -143.517 Base-Backbone interact. energy: -0.027 local terms energy: -154.691688 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -40.329 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -445.575367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.575367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.575367 (E_RNA) where: Base-Base interactions energy: -298.548 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.236 local terms energy: -146.790637 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -438.942531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.942531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.942531 (E_RNA) where: Base-Base interactions energy: -300.480 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.221 local terms energy: -138.241807 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -410.591410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.591410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.591410 (E_RNA) where: Base-Base interactions energy: -276.534 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.158 local terms energy: -133.898591 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -355.984903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.984903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.984903 (E_RNA) where: Base-Base interactions energy: -237.513 where: short stacking energy: -106.307 Base-Backbone interact. energy: -0.140 local terms energy: -118.331912 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -25.490 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -232.553515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.553515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.553515 (E_RNA) where: Base-Base interactions energy: -127.650 where: short stacking energy: -69.479 Base-Backbone interact. energy: 0.221 local terms energy: -105.124606 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -138.413025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.413025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.413025 (E_RNA) where: Base-Base interactions energy: -50.797 where: short stacking energy: -29.154 Base-Backbone interact. energy: -0.851 local terms energy: -86.765646 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: 3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -184.785484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.785484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.785484 (E_RNA) where: Base-Base interactions energy: -101.873 where: short stacking energy: -54.360 Base-Backbone interact. energy: -0.086 local terms energy: -82.826554 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -475.828702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.828702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.828702 (E_RNA) where: Base-Base interactions energy: -316.536 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.232 local terms energy: -159.060513 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -21.380 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -470.804312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.804312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.804312 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.026 local terms energy: -152.795197 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -456.956993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.956993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.956993 (E_RNA) where: Base-Base interactions energy: -310.417 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.012 local terms energy: -146.527939 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -15.603 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -450.693337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.693337 (E_RNA) where: Base-Base interactions energy: -302.639 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.114 local terms energy: -147.940311 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -37.598 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -440.764445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.764445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.764445 (E_RNA) where: Base-Base interactions energy: -297.813 where: short stacking energy: -133.587 Base-Backbone interact. energy: 0.609 local terms energy: -143.560937 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -418.364280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.364280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364280 (E_RNA) where: Base-Base interactions energy: -286.188 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.374 local terms energy: -131.802397 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -32.379 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -366.775419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.775419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.775419 (E_RNA) where: Base-Base interactions energy: -248.290 where: short stacking energy: -110.130 Base-Backbone interact. energy: -0.487 local terms energy: -117.998975 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -30.626 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -218.010478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.010478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.010478 (E_RNA) where: Base-Base interactions energy: -130.103 where: short stacking energy: -67.436 Base-Backbone interact. energy: -0.554 local terms energy: -87.353074 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -10.496 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -187.302006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.302006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.302006 (E_RNA) where: Base-Base interactions energy: -97.582 where: short stacking energy: -55.174 Base-Backbone interact. energy: -0.726 local terms energy: -88.994448 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: 0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -141.430461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.430461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.430461 (E_RNA) where: Base-Base interactions energy: -47.625 where: short stacking energy: -47.217 Base-Backbone interact. energy: -0.039 local terms energy: -93.766430 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -487.572854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572854 (E_RNA) where: Base-Base interactions energy: -326.938 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.009 local terms energy: -160.625756 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -469.655090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.655090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.655090 (E_RNA) where: Base-Base interactions energy: -320.839 where: short stacking energy: -134.682 Base-Backbone interact. energy: 0.235 local terms energy: -149.051124 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -36.204 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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -455.651729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.651729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.651729 (E_RNA) where: Base-Base interactions energy: -312.410 where: short stacking energy: -141.053 Base-Backbone interact. energy: -0.011 local terms energy: -143.230487 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -443.422982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.422982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.422982 (E_RNA) where: Base-Base interactions energy: -296.353 where: short stacking energy: -128.702 Base-Backbone interact. energy: 0.126 local terms energy: -147.195559 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -447.572526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.572526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.572526 (E_RNA) where: Base-Base interactions energy: -308.881 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.027 local terms energy: -138.663827 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -377.656233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.656233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.656233 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.151 local terms energy: -125.321016 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.981 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: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -424.396057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.396057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.396057 (E_RNA) where: Base-Base interactions energy: -285.554 where: short stacking energy: -125.589 Base-Backbone interact. energy: -0.518 local terms energy: -138.324295 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -214.427898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.427898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.427898 (E_RNA) where: Base-Base interactions energy: -121.167 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.108 local terms energy: -93.152956 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -163.903143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.903143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.903143 (E_RNA) where: Base-Base interactions energy: -79.113 where: short stacking energy: -41.974 Base-Backbone interact. energy: -0.219 local terms energy: -84.571134 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: 1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -145.317964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.317964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.317964 (E_RNA) where: Base-Base interactions energy: -56.499 where: short stacking energy: -56.579 Base-Backbone interact. energy: 0.147 local terms energy: -88.966539 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -486.622288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.622288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.622288 (E_RNA) where: Base-Base interactions energy: -326.315 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.010 local terms energy: -160.296774 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -47.770 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: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -474.258298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.258298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.258298 (E_RNA) where: Base-Base interactions energy: -317.057 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.286 local terms energy: -156.915105 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -47.820 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: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -446.897709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.897709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.897709 (E_RNA) where: Base-Base interactions energy: -294.470 where: short stacking energy: -130.917 Base-Backbone interact. energy: -0.038 local terms energy: -152.389819 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -38.774 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -442.277629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.277629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.277629 (E_RNA) where: Base-Base interactions energy: -299.387 where: short stacking energy: -137.428 Base-Backbone interact. energy: 0.107 local terms energy: -142.998253 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -41.448 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -427.056490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.056490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.056490 (E_RNA) where: Base-Base interactions energy: -284.766 where: short stacking energy: -126.536 Base-Backbone interact. energy: -0.277 local terms energy: -142.013049 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -388.226006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.226006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.226006 (E_RNA) where: Base-Base interactions energy: -267.567 where: short stacking energy: -120.224 Base-Backbone interact. energy: -2.432 local terms energy: -118.227765 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -414.807546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.807546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.807546 (E_RNA) where: Base-Base interactions energy: -280.481 where: short stacking energy: -116.859 Base-Backbone interact. energy: -0.143 local terms energy: -134.183244 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -233.993949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.993949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.993949 (E_RNA) where: Base-Base interactions energy: -117.612 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.951 local terms energy: -115.430382 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -156.051197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.051197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.051197 (E_RNA) where: Base-Base interactions energy: -62.237 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.711 local terms energy: -93.102964 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -139.161853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.161853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.161853 (E_RNA) where: Base-Base interactions energy: -44.058 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.241 local terms energy: -94.862649 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -15.356 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -476.540175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.540175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.540175 (E_RNA) where: Base-Base interactions energy: -322.920 where: short stacking energy: -157.245 Base-Backbone interact. energy: 1.216 local terms energy: -154.835782 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -42.937 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -467.782680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.782680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.782680 (E_RNA) where: Base-Base interactions energy: -307.796 where: short stacking energy: -134.851 Base-Backbone interact. energy: -0.605 local terms energy: -159.381421 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -44.868 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: 399 Temperature: 1.000000 Total energy: -457.403009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.403009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.403009 (E_RNA) where: Base-Base interactions energy: -312.589 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.008 local terms energy: -144.806149 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -449.392602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.392602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.392602 (E_RNA) where: Base-Base interactions energy: -311.400 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.376 local terms energy: -137.616055 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -15.824 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: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -445.574719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.574719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.574719 (E_RNA) where: Base-Base interactions energy: -298.628 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.174 local terms energy: -146.772773 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -35.108 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -409.564604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.564604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.564604 (E_RNA) where: Base-Base interactions energy: -276.487 where: short stacking energy: -111.498 Base-Backbone interact. energy: 0.215 local terms energy: -133.292656 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -396.782492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.782492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.782492 (E_RNA) where: Base-Base interactions energy: -274.726 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.135 local terms energy: -121.922176 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -143.106047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.106047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.106047 (E_RNA) where: Base-Base interactions energy: -64.544 where: short stacking energy: -37.872 Base-Backbone interact. energy: -0.238 local terms energy: -78.323726 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: 2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -213.540459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.540459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.540459 (E_RNA) where: Base-Base interactions energy: -126.083 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.445 local terms energy: -87.012673 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -11.522 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -143.939280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.939280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.939280 (E_RNA) where: Base-Base interactions energy: -62.521 where: short stacking energy: -50.107 Base-Backbone interact. energy: -0.218 local terms energy: -81.200773 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -483.102561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.102561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.102561 (E_RNA) where: Base-Base interactions energy: -316.371 where: short stacking energy: -146.087 Base-Backbone interact. energy: -0.466 local terms energy: -166.266455 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -479.520755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.520755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.520755 (E_RNA) where: Base-Base interactions energy: -321.897 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.000 local terms energy: -157.623956 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -449.210316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.210316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.210316 (E_RNA) where: Base-Base interactions energy: -309.091 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.509 local terms energy: -139.610458 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -444.922052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.922052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.922052 (E_RNA) where: Base-Base interactions energy: -309.233 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.159 local terms energy: -135.530052 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -38.114 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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -431.410787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.410787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.410787 (E_RNA) where: Base-Base interactions energy: -287.757 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.341 local terms energy: -143.312764 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -35.291 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -424.977643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.977643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.977643 (E_RNA) where: Base-Base interactions energy: -283.006 where: short stacking energy: -125.151 Base-Backbone interact. energy: 3.457 local terms energy: -145.429139 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -40.770 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -392.606009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.606009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.606009 (E_RNA) where: Base-Base interactions energy: -272.934 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.293 local terms energy: -119.378398 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -28.522 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -159.537395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.537395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.537395 (E_RNA) where: Base-Base interactions energy: -73.689 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.392 local terms energy: -85.456480 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -213.174965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.174965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.174965 (E_RNA) where: Base-Base interactions energy: -121.262 where: short stacking energy: -81.943 Base-Backbone interact. energy: -0.948 local terms energy: -90.965130 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -146.500282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.500282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.500282 (E_RNA) where: Base-Base interactions energy: -75.774 where: short stacking energy: -39.396 Base-Backbone interact. energy: -1.136 local terms energy: -69.590184 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: 8.022 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -485.706246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.706246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.706246 (E_RNA) where: Base-Base interactions energy: -327.448 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.055 local terms energy: -158.203312 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -469.545676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.545676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.545676 (E_RNA) where: Base-Base interactions energy: -313.977 where: short stacking energy: -149.754 Base-Backbone interact. energy: 0.619 local terms energy: -156.187829 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -44.137 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -453.408091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.408091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.408091 (E_RNA) where: Base-Base interactions energy: -300.607 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.042 local terms energy: -152.758458 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -42.421 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -445.886988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.886988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.886988 (E_RNA) where: Base-Base interactions energy: -300.598 where: short stacking energy: -130.046 Base-Backbone interact. energy: -1.163 local terms energy: -144.125540 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -436.707634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.707634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.707634 (E_RNA) where: Base-Base interactions energy: -300.072 where: short stacking energy: -131.942 Base-Backbone interact. energy: -1.105 local terms energy: -135.531014 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -419.861889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.861889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.861889 (E_RNA) where: Base-Base interactions energy: -283.464 where: short stacking energy: -116.104 Base-Backbone interact. energy: 0.382 local terms energy: -136.779504 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -35.047 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: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -403.000359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.000359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.000359 (E_RNA) where: Base-Base interactions energy: -273.776 where: short stacking energy: -132.807 Base-Backbone interact. energy: -0.147 local terms energy: -129.077573 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -39.291 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -248.266017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.266017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.266017 (E_RNA) where: Base-Base interactions energy: -153.389 where: short stacking energy: -72.853 Base-Backbone interact. energy: -1.248 local terms energy: -93.628832 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -147.245521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.245521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.245521 (E_RNA) where: Base-Base interactions energy: -70.409 where: short stacking energy: -55.983 Base-Backbone interact. energy: -0.444 local terms energy: -76.393040 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -135.114908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.114908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.114908 (E_RNA) where: Base-Base interactions energy: -53.384 where: short stacking energy: -47.081 Base-Backbone interact. energy: 0.996 local terms energy: -82.726654 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -487.256427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.256427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.256427 (E_RNA) where: Base-Base interactions energy: -330.761 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.855 local terms energy: -155.639558 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.684 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: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -479.572549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.572549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.572549 (E_RNA) where: Base-Base interactions energy: -319.662 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.736 local terms energy: -159.174312 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -47.087 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -450.158459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.158459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.158459 (E_RNA) where: Base-Base interactions energy: -301.178 where: short stacking energy: -131.052 Base-Backbone interact. energy: 0.557 local terms energy: -149.537107 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -453.512018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.512018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.512018 (E_RNA) where: Base-Base interactions energy: -304.693 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.117 local terms energy: -148.701687 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -446.517542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.517542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.517542 (E_RNA) where: Base-Base interactions energy: -309.266 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.006 local terms energy: -137.246254 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -38.681 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -406.348103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.348103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.348103 (E_RNA) where: Base-Base interactions energy: -280.059 where: short stacking energy: -121.631 Base-Backbone interact. energy: -0.004 local terms energy: -126.285305 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -416.720593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.720593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.720593 (E_RNA) where: Base-Base interactions energy: -281.516 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.433 local terms energy: -134.771177 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -204.450864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.450864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.450864 (E_RNA) where: Base-Base interactions energy: -115.546 where: short stacking energy: -73.319 Base-Backbone interact. energy: 3.289 local terms energy: -92.194099 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -141.669620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.669620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.669620 (E_RNA) where: Base-Base interactions energy: -54.979 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.957 local terms energy: -85.733402 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -6.593 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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -148.220497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.220497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.220497 (E_RNA) where: Base-Base interactions energy: -65.694 where: short stacking energy: -45.584 Base-Backbone interact. energy: 0.250 local terms energy: -82.776561 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -13.799 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -483.374366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.374366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.374366 (E_RNA) where: Base-Base interactions energy: -323.621 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.036 local terms energy: -159.717357 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -46.364 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -475.454647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.454647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.454647 (E_RNA) where: Base-Base interactions energy: -316.164 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.577 local terms energy: -158.714530 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -47.984 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: 403 Temperature: 1.000000 Total energy: -461.199263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.199263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.199263 (E_RNA) where: Base-Base interactions energy: -302.657 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.619 local terms energy: -157.923377 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -452.891401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.891401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.891401 (E_RNA) where: Base-Base interactions energy: -302.224 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.392 local terms energy: -150.275166 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -440.839992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.839992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.839992 (E_RNA) where: Base-Base interactions energy: -296.732 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.205 local terms energy: -143.903298 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -414.398658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.398658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.398658 (E_RNA) where: Base-Base interactions energy: -291.492 where: short stacking energy: -129.188 Base-Backbone interact. energy: -0.011 local terms energy: -122.894912 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -405.495036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.495036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.495036 (E_RNA) where: Base-Base interactions energy: -289.045 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.860 local terms energy: -115.590465 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -222.069984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.069984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069984 (E_RNA) where: Base-Base interactions energy: -128.539 where: short stacking energy: -70.367 Base-Backbone interact. energy: -0.506 local terms energy: -93.024306 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -155.175563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.175563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.175563 (E_RNA) where: Base-Base interactions energy: -71.736 where: short stacking energy: -41.172 Base-Backbone interact. energy: -0.432 local terms energy: -83.007140 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -119.070124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.070124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.070124 (E_RNA) where: Base-Base interactions energy: -39.956 where: short stacking energy: -37.765 Base-Backbone interact. energy: -0.264 local terms energy: -78.850296 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: 0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -485.556432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.556432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.556432 (E_RNA) where: Base-Base interactions energy: -330.434 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.342 local terms energy: -154.780435 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -470.026079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.026079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.026079 (E_RNA) where: Base-Base interactions energy: -317.992 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.297 local terms energy: -151.736928 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -468.208138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.208138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.208138 (E_RNA) where: Base-Base interactions energy: -317.299 where: short stacking energy: -142.565 Base-Backbone interact. energy: -1.532 local terms energy: -149.376728 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -25.317 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -454.670031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.670031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.670031 (E_RNA) where: Base-Base interactions energy: -308.362 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.590 local terms energy: -145.717690 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -426.257368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.257368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.257368 (E_RNA) where: Base-Base interactions energy: -290.953 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.173 local terms energy: -135.131928 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -416.367783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.367783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.367783 (E_RNA) where: Base-Base interactions energy: -277.344 where: short stacking energy: -116.430 Base-Backbone interact. energy: -0.625 local terms energy: -138.399112 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -34.024 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -420.866367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.866367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.866367 (E_RNA) where: Base-Base interactions energy: -290.288 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.096 local terms energy: -130.482799 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -18.160 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -228.220064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.220064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.220064 (E_RNA) where: Base-Base interactions energy: -116.775 where: short stacking energy: -71.043 Base-Backbone interact. energy: -0.882 local terms energy: -110.563118 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -150.751046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.751046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.751046 (E_RNA) where: Base-Base interactions energy: -63.968 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.661 local terms energy: -86.121962 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: 6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -127.232433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.232433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.232433 (E_RNA) where: Base-Base interactions energy: -39.622 where: short stacking energy: -36.485 Base-Backbone interact. energy: -0.478 local terms energy: -87.131669 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -480.849399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.849399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.849399 (E_RNA) where: Base-Base interactions energy: -323.984 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.447 local terms energy: -156.419233 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -20.673 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -482.795273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.795273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.795273 (E_RNA) where: Base-Base interactions energy: -320.340 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.235 local terms energy: -162.220557 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -457.860270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.860270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.860270 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.168 local terms energy: -138.520644 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -450.117012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.117012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.117012 (E_RNA) where: Base-Base interactions energy: -308.086 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.471 local terms energy: -141.560329 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -442.733871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.733871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.733871 (E_RNA) where: Base-Base interactions energy: -296.981 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.110 local terms energy: -145.643004 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -417.951753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.951753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.951753 (E_RNA) where: Base-Base interactions energy: -293.206 where: short stacking energy: -127.304 Base-Backbone interact. energy: -0.752 local terms energy: -123.993801 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -405.658007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.658007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.658007 (E_RNA) where: Base-Base interactions energy: -280.633 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.124 local terms energy: -124.901201 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -222.407884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.407884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.407884 (E_RNA) where: Base-Base interactions energy: -127.143 where: short stacking energy: -73.924 Base-Backbone interact. energy: 0.903 local terms energy: -96.167894 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -14.155 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -151.523110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.523110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.523110 (E_RNA) where: Base-Base interactions energy: -62.226 where: short stacking energy: -35.031 Base-Backbone interact. energy: 0.136 local terms energy: -89.432719 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -22.458 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -135.822570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.822570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.822570 (E_RNA) where: Base-Base interactions energy: -61.539 where: short stacking energy: -38.609 Base-Backbone interact. energy: 2.136 local terms energy: -76.420136 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -476.954948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.954948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954948 (E_RNA) where: Base-Base interactions energy: -318.021 where: short stacking energy: -144.218 Base-Backbone interact. energy: 1.802 local terms energy: -160.736476 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.505 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -472.083141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.083141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083141 (E_RNA) where: Base-Base interactions energy: -309.356 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.096 local terms energy: -162.630834 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -20.454 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -449.608905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.608905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.608905 (E_RNA) where: Base-Base interactions energy: -299.985 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.565 local terms energy: -149.059295 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -453.145544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.145544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.145544 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -133.246 Base-Backbone interact. energy: -0.319 local terms energy: -148.069311 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -428.646826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.646826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.646826 (E_RNA) where: Base-Base interactions energy: -282.839 where: short stacking energy: -127.881 Base-Backbone interact. energy: 0.045 local terms energy: -145.852102 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.479 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: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -435.286238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.286238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.286238 (E_RNA) where: Base-Base interactions energy: -295.780 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.021 local terms energy: -139.486059 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -421.613398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.613398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.613398 (E_RNA) where: Base-Base interactions energy: -285.267 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.149 local terms energy: -136.197000 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -228.088677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.088677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.088677 (E_RNA) where: Base-Base interactions energy: -125.481 where: short stacking energy: -61.042 Base-Backbone interact. energy: 1.014 local terms energy: -103.622583 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -10.167 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -139.296800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.296800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.296800 (E_RNA) where: Base-Base interactions energy: -70.796 where: short stacking energy: -57.132 Base-Backbone interact. energy: 0.241 local terms energy: -68.741295 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -133.214091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.214091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.214091 (E_RNA) where: Base-Base interactions energy: -49.556 where: short stacking energy: -44.705 Base-Backbone interact. energy: -0.229 local terms energy: -83.429006 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -479.598761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.598761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.598761 (E_RNA) where: Base-Base interactions energy: -326.365 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.074 local terms energy: -153.159664 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -47.119 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -474.577479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.577479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.577479 (E_RNA) where: Base-Base interactions energy: -316.480 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.002 local terms energy: -158.096217 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -457.103317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.103317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.103317 (E_RNA) where: Base-Base interactions energy: -315.674 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.010 local terms energy: -141.418919 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -447.546307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.546307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.546307 (E_RNA) where: Base-Base interactions energy: -305.671 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.808 local terms energy: -141.067356 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -431.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.013323 (E_RNA) where: Base-Base interactions energy: -298.741 where: short stacking energy: -131.565 Base-Backbone interact. energy: 0.007 local terms energy: -132.279558 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -39.177 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -409.349736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.349736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.349736 (E_RNA) where: Base-Base interactions energy: -282.995 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.312 local terms energy: -126.042481 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -438.617418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.617418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.617418 (E_RNA) where: Base-Base interactions energy: -290.353 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.217 local terms energy: -148.047221 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -42.650 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -161.355167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.355167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.355167 (E_RNA) where: Base-Base interactions energy: -65.547 where: short stacking energy: -51.526 Base-Backbone interact. energy: -0.508 local terms energy: -95.299872 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -221.560370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.560370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.560370 (E_RNA) where: Base-Base interactions energy: -128.567 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.519 local terms energy: -92.474694 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -136.750167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.750167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.750167 (E_RNA) where: Base-Base interactions energy: -50.962 where: short stacking energy: -41.388 Base-Backbone interact. energy: -0.092 local terms energy: -85.696370 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -14.769 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -482.662575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.662575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.662575 (E_RNA) where: Base-Base interactions energy: -323.754 where: short stacking energy: -148.854 Base-Backbone interact. energy: -1.163 local terms energy: -157.745425 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -472.015635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.015635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.015635 (E_RNA) where: Base-Base interactions energy: -326.114 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.002 local terms energy: -145.899456 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -473.614513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.614513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.614513 (E_RNA) where: Base-Base interactions energy: -316.940 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.331 local terms energy: -156.343491 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -438.613427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.613427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.613427 (E_RNA) where: Base-Base interactions energy: -292.727 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.754 local terms energy: -145.132451 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -440.860287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.860287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.860287 (E_RNA) where: Base-Base interactions energy: -295.711 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.286 local terms energy: -144.862861 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -46.958 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -417.244758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.244758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.244758 (E_RNA) where: Base-Base interactions energy: -281.095 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.237 local terms energy: -135.912704 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -410.380313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.380313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.380313 (E_RNA) where: Base-Base interactions energy: -292.305 where: short stacking energy: -129.232 Base-Backbone interact. energy: -1.549 local terms energy: -116.526689 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -193.401499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.401499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.401499 (E_RNA) where: Base-Base interactions energy: -92.572 where: short stacking energy: -54.360 Base-Backbone interact. energy: -0.523 local terms energy: -100.306469 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -158.031948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.031948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.031948 (E_RNA) where: Base-Base interactions energy: -69.145 where: short stacking energy: -34.800 Base-Backbone interact. energy: -1.379 local terms energy: -87.507552 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: 1.892 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: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -137.109181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.109181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.109181 (E_RNA) where: Base-Base interactions energy: -58.136 where: short stacking energy: -58.136 Base-Backbone interact. energy: -0.343 local terms energy: -78.630058 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -475.316916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.316916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.316916 (E_RNA) where: Base-Base interactions energy: -325.037 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.306 local terms energy: -149.974436 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -469.911530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.911530 (E_RNA) where: Base-Base interactions energy: -318.966 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.177 local terms energy: -150.767764 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -457.527617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.527617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.527617 (E_RNA) where: Base-Base interactions energy: -316.610 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.102 local terms energy: -140.815035 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -436.401299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.401299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.401299 (E_RNA) where: Base-Base interactions energy: -290.275 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.090 local terms energy: -146.036278 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -38.124 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: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -433.294812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.294812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.294812 (E_RNA) where: Base-Base interactions energy: -291.160 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.353 local terms energy: -141.781066 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -427.778312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.778312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.778312 (E_RNA) where: Base-Base interactions energy: -296.669 where: short stacking energy: -128.126 Base-Backbone interact. energy: 0.023 local terms energy: -131.132712 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -415.461417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.461417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.461417 (E_RNA) where: Base-Base interactions energy: -287.973 where: short stacking energy: -122.461 Base-Backbone interact. energy: -0.015 local terms energy: -127.473758 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -158.889984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.889984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.889984 (E_RNA) where: Base-Base interactions energy: -65.570 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.372 local terms energy: -92.947644 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: 0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -151.474510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.474510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.474510 (E_RNA) where: Base-Base interactions energy: -67.135 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.576 local terms energy: -83.763065 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -147.523939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.523939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.523939 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -53.445 Base-Backbone interact. energy: 0.022 local terms energy: -90.336814 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -452.730174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.730174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.730174 (E_RNA) where: Base-Base interactions energy: -305.466 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.070 local terms energy: -147.194411 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.311 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: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -451.413635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.413635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.413635 (E_RNA) where: Base-Base interactions energy: -297.435 where: short stacking energy: -135.807 Base-Backbone interact. energy: -0.186 local terms energy: -153.792519 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -458.607230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.607230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.607230 (E_RNA) where: Base-Base interactions energy: -308.927 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.094 local terms energy: -149.586706 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -40.923 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -435.764740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.764740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.764740 (E_RNA) where: Base-Base interactions energy: -295.427 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.004 local terms energy: -140.334053 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -441.849440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.849440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.849440 (E_RNA) where: Base-Base interactions energy: -306.476 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.242 local terms energy: -135.131353 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -429.719112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.719112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.719112 (E_RNA) where: Base-Base interactions energy: -291.781 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.157 local terms energy: -137.780817 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -37.826 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -406.178157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.178157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.178157 (E_RNA) where: Base-Base interactions energy: -271.844 where: short stacking energy: -118.277 Base-Backbone interact. energy: 0.840 local terms energy: -135.173582 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -35.004 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -188.464258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.464258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.464258 (E_RNA) where: Base-Base interactions energy: -96.145 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.425 local terms energy: -91.894609 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.984 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: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -156.121223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.121223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.121223 (E_RNA) where: Base-Base interactions energy: -69.069 where: short stacking energy: -49.766 Base-Backbone interact. energy: -0.242 local terms energy: -86.810599 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -147.847252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.847252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.847252 (E_RNA) where: Base-Base interactions energy: -68.339 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.499 local terms energy: -79.009304 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -460.515234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.515234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.515234 (E_RNA) where: Base-Base interactions energy: -312.758 where: short stacking energy: -145.782 Base-Backbone interact. energy: -1.806 local terms energy: -145.950662 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -41.543 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -463.204100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.204100 (E_RNA) where: Base-Base interactions energy: -310.915 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.258 local terms energy: -152.031245 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -38.776 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -444.966978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.966978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.966978 (E_RNA) where: Base-Base interactions energy: -303.588 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.314 local terms energy: -141.065511 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -34.154 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -442.119091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.119091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.119091 (E_RNA) where: Base-Base interactions energy: -311.806 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.157 local terms energy: -130.156485 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.938 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -437.270019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.270019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.270019 (E_RNA) where: Base-Base interactions energy: -297.896 where: short stacking energy: -122.404 Base-Backbone interact. energy: -0.237 local terms energy: -139.137017 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -434.687792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.687792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.687792 (E_RNA) where: Base-Base interactions energy: -294.180 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.013 local terms energy: -140.495090 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -21.315 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -409.799431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.799431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.799431 (E_RNA) where: Base-Base interactions energy: -271.685 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.614 local terms energy: -137.500192 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -35.626 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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -152.511503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.511503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.511503 (E_RNA) where: Base-Base interactions energy: -62.730 where: short stacking energy: -54.964 Base-Backbone interact. energy: -0.221 local terms energy: -89.560820 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -173.064929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.064929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.064929 (E_RNA) where: Base-Base interactions energy: -88.915 where: short stacking energy: -66.525 Base-Backbone interact. energy: -0.373 local terms energy: -83.776846 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -135.722071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.722071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.722071 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.143 local terms energy: -72.202710 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -5.852 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: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -484.124628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.124628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.124628 (E_RNA) where: Base-Base interactions energy: -316.737 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.003 local terms energy: -167.384802 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -473.237640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.237640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.237640 (E_RNA) where: Base-Base interactions energy: -322.921 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.153 local terms energy: -150.163606 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -25.592 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: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -451.449828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.449828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.449828 (E_RNA) where: Base-Base interactions energy: -291.275 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.066 local terms energy: -160.108981 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -450.040942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.040942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.040942 (E_RNA) where: Base-Base interactions energy: -305.678 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.982 local terms energy: -143.381194 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -15.453 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -440.308366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.308366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.308366 (E_RNA) where: Base-Base interactions energy: -299.665 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.096 local terms energy: -140.547594 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -402.563420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.563420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.563420 (E_RNA) where: Base-Base interactions energy: -272.141 where: short stacking energy: -118.662 Base-Backbone interact. energy: 0.118 local terms energy: -130.539634 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.713 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -409.454849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.454849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.454849 (E_RNA) where: Base-Base interactions energy: -285.648 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.130 local terms energy: -123.676533 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -166.383208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.383208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.383208 (E_RNA) where: Base-Base interactions energy: -59.955 where: short stacking energy: -56.618 Base-Backbone interact. energy: -0.161 local terms energy: -106.267473 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -16.086 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -142.090012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.090012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.090012 (E_RNA) where: Base-Base interactions energy: -54.971 where: short stacking energy: -54.971 Base-Backbone interact. energy: 5.348 local terms energy: -92.466397 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -136.920442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.920442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.920442 (E_RNA) where: Base-Base interactions energy: -56.664 where: short stacking energy: -40.806 Base-Backbone interact. energy: -0.459 local terms energy: -79.798191 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -494.393673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.393673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.393673 (E_RNA) where: Base-Base interactions energy: -324.296 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.470 local terms energy: -169.628358 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -47.849 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -473.751272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.751272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.751272 (E_RNA) where: Base-Base interactions energy: -317.588 where: short stacking energy: -147.314 Base-Backbone interact. energy: 0.461 local terms energy: -156.624273 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -464.978238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.978238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.978238 (E_RNA) where: Base-Base interactions energy: -317.582 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.601 local terms energy: -146.795473 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -446.529624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.529624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.529624 (E_RNA) where: Base-Base interactions energy: -298.658 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.094 local terms energy: -147.778152 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -450.079113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.079113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.079113 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -139.813 Base-Backbone interact. energy: 0.263 local terms energy: -142.614285 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -42.518 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: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -408.214587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.214587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.214587 (E_RNA) where: Base-Base interactions energy: -273.443 where: short stacking energy: -122.478 Base-Backbone interact. energy: 0.109 local terms energy: -134.880614 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -20.783 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -404.432528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.432528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.432528 (E_RNA) where: Base-Base interactions energy: -274.555 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.706 local terms energy: -129.171584 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -173.943684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.943684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.943684 (E_RNA) where: Base-Base interactions energy: -67.761 where: short stacking energy: -61.949 Base-Backbone interact. energy: -0.090 local terms energy: -106.093344 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -166.982884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.982884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.982884 (E_RNA) where: Base-Base interactions energy: -77.089 where: short stacking energy: -49.323 Base-Backbone interact. energy: -0.666 local terms energy: -89.227715 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -144.595035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.595035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.595035 (E_RNA) where: Base-Base interactions energy: -65.237 where: short stacking energy: -32.492 Base-Backbone interact. energy: -2.405 local terms energy: -76.953958 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -485.585663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.585663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.585663 (E_RNA) where: Base-Base interactions energy: -331.871 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.268 local terms energy: -153.446554 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -474.053979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.053979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.053979 (E_RNA) where: Base-Base interactions energy: -313.346 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.835 local terms energy: -159.873172 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -468.046022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.046022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.046022 (E_RNA) where: Base-Base interactions energy: -320.523 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.024 local terms energy: -147.499080 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -446.636446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.636446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.636446 (E_RNA) where: Base-Base interactions energy: -298.325 where: short stacking energy: -139.428 Base-Backbone interact. energy: -0.098 local terms energy: -148.213778 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -442.875303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.875303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875303 (E_RNA) where: Base-Base interactions energy: -299.625 where: short stacking energy: -137.806 Base-Backbone interact. energy: -0.470 local terms energy: -142.780160 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -40.258 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -425.904102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.904102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.904102 (E_RNA) where: Base-Base interactions energy: -296.006 where: short stacking energy: -126.047 Base-Backbone interact. energy: -1.102 local terms energy: -128.796409 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -411.644952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.644952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.644952 (E_RNA) where: Base-Base interactions energy: -268.063 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.700 local terms energy: -142.881931 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -154.077023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.077023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.077023 (E_RNA) where: Base-Base interactions energy: -53.464 where: short stacking energy: -53.385 Base-Backbone interact. energy: 0.416 local terms energy: -101.028793 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -143.022870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.022870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.022870 (E_RNA) where: Base-Base interactions energy: -70.179 where: short stacking energy: -42.872 Base-Backbone interact. energy: -2.418 local terms energy: -70.425380 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -10.232 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -128.628285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.628285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.628285 (E_RNA) where: Base-Base interactions energy: -55.005 where: short stacking energy: -42.584 Base-Backbone interact. energy: -0.420 local terms energy: -73.203082 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -475.133801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.133801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.133801 (E_RNA) where: Base-Base interactions energy: -317.044 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.235 local terms energy: -157.855285 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.408 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: 415 Temperature: 0.950000 Total energy: -473.769107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.769107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.769107 (E_RNA) where: Base-Base interactions energy: -323.871 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.077 local terms energy: -149.820428 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -462.274384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.274384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.274384 (E_RNA) where: Base-Base interactions energy: -315.100 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.004 local terms energy: -147.171245 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -43.325 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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -447.375364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.375364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.375364 (E_RNA) where: Base-Base interactions energy: -292.322 where: short stacking energy: -123.642 Base-Backbone interact. energy: -0.159 local terms energy: -154.894383 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -37.702 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: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -440.152066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.152066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.152066 (E_RNA) where: Base-Base interactions energy: -302.151 where: short stacking energy: -137.813 Base-Backbone interact. energy: -0.460 local terms energy: -137.541467 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -426.191219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.191219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.191219 (E_RNA) where: Base-Base interactions energy: -275.619 where: short stacking energy: -120.974 Base-Backbone interact. energy: -1.756 local terms energy: -148.815677 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -38.855 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -398.441553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.441553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.441553 (E_RNA) where: Base-Base interactions energy: -269.265 where: short stacking energy: -115.785 Base-Backbone interact. energy: 0.984 local terms energy: -130.160163 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -31.840 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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -141.596807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.596807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.596807 (E_RNA) where: Base-Base interactions energy: -58.311 where: short stacking energy: -42.893 Base-Backbone interact. energy: -0.108 local terms energy: -83.177639 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -6.245 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -135.847900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.847900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.847900 (E_RNA) where: Base-Base interactions energy: -51.743 where: short stacking energy: -32.083 Base-Backbone interact. energy: -0.590 local terms energy: -83.515300 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -3.513 tors. eta vs tors. theta energy: 1.205 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -123.150330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.150330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.150330 (E_RNA) where: Base-Base interactions energy: -39.944 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.266 local terms energy: -82.940675 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: 3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -487.818212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.818212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.818212 (E_RNA) where: Base-Base interactions energy: -332.236 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.416 local terms energy: -155.166047 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -20.855 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -478.487595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.487595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.487595 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.728 local terms energy: -147.035525 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -48.171 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -461.947290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.947290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.947290 (E_RNA) where: Base-Base interactions energy: -310.920 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.228 local terms energy: -150.799613 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -445.914938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.914938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.914938 (E_RNA) where: Base-Base interactions energy: -300.002 where: short stacking energy: -138.043 Base-Backbone interact. energy: -0.016 local terms energy: -145.896756 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -449.417825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.417825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.417825 (E_RNA) where: Base-Base interactions energy: -301.537 where: short stacking energy: -128.172 Base-Backbone interact. energy: -0.032 local terms energy: -147.849062 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -415.738243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.738243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.738243 (E_RNA) where: Base-Base interactions energy: -281.975 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.558 local terms energy: -133.205935 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -426.617697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.617697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.617697 (E_RNA) where: Base-Base interactions energy: -293.190 where: short stacking energy: -132.328 Base-Backbone interact. energy: -0.229 local terms energy: -133.198631 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -42.025 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -199.502036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.502036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.502036 (E_RNA) where: Base-Base interactions energy: -96.900 where: short stacking energy: -64.788 Base-Backbone interact. energy: -0.900 local terms energy: -101.701531 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -141.319419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.319419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.319419 (E_RNA) where: Base-Base interactions energy: -45.947 where: short stacking energy: -45.582 Base-Backbone interact. energy: -0.172 local terms energy: -95.199801 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -149.765848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.765848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.765848 (E_RNA) where: Base-Base interactions energy: -51.022 where: short stacking energy: -51.022 Base-Backbone interact. energy: -0.163 local terms energy: -98.580930 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -10.343 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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -467.497747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.497747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.497747 (E_RNA) where: Base-Base interactions energy: -318.400 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.700 local terms energy: -148.397616 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.855 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: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -466.096920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.096920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.096920 (E_RNA) where: Base-Base interactions energy: -309.809 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.035 local terms energy: -156.252508 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -454.851909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.851909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.851909 (E_RNA) where: Base-Base interactions energy: -316.982 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.014 local terms energy: -137.855731 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -445.083126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.083126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.083126 (E_RNA) where: Base-Base interactions energy: -298.583 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.894 local terms energy: -145.606993 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -24.069 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -435.014443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.014443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.014443 (E_RNA) where: Base-Base interactions energy: -292.720 where: short stacking energy: -134.461 Base-Backbone interact. energy: 1.009 local terms energy: -143.303461 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -16.921 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: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -416.398808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.398808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.398808 (E_RNA) where: Base-Base interactions energy: -288.050 where: short stacking energy: -125.815 Base-Backbone interact. energy: -0.506 local terms energy: -127.842526 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -37.318 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -424.727381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.727381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.727381 (E_RNA) where: Base-Base interactions energy: -288.881 where: short stacking energy: -129.639 Base-Backbone interact. energy: -0.112 local terms energy: -135.735020 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -207.222924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.222924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.222924 (E_RNA) where: Base-Base interactions energy: -116.033 where: short stacking energy: -72.842 Base-Backbone interact. energy: 1.492 local terms energy: -92.681500 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -14.631 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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -132.306551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.306551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.306551 (E_RNA) where: Base-Base interactions energy: -42.260 where: short stacking energy: -34.518 Base-Backbone interact. energy: -1.442 local terms energy: -88.604132 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -127.328468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.328468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.328468 (E_RNA) where: Base-Base interactions energy: -63.027 where: short stacking energy: -40.150 Base-Backbone interact. energy: -1.249 local terms energy: -63.051805 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: 2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -477.887633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.887633 (E_RNA) where: Base-Base interactions energy: -319.801 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.353 local terms energy: -157.733609 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -45.301 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: 418 Temperature: 0.950000 Total energy: -471.071985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071985 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -146.331 Base-Backbone interact. energy: 0.331 local terms energy: -156.550928 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -434.705852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.705852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.705852 (E_RNA) where: Base-Base interactions energy: -291.352 where: short stacking energy: -127.936 Base-Backbone interact. energy: -1.594 local terms energy: -141.759775 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -452.318605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.318605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.318605 (E_RNA) where: Base-Base interactions energy: -311.004 where: short stacking energy: -138.168 Base-Backbone interact. energy: -1.498 local terms energy: -139.817396 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -443.373034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.373034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.373034 (E_RNA) where: Base-Base interactions energy: -290.995 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.272 local terms energy: -152.106442 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -431.280569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.280569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.280569 (E_RNA) where: Base-Base interactions energy: -287.972 where: short stacking energy: -128.149 Base-Backbone interact. energy: -0.832 local terms energy: -142.476219 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -417.088683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.088683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.088683 (E_RNA) where: Base-Base interactions energy: -290.414 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.784 local terms energy: -125.891305 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -211.037553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.037553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.037553 (E_RNA) where: Base-Base interactions energy: -105.368 where: short stacking energy: -66.988 Base-Backbone interact. energy: -0.729 local terms energy: -104.940413 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -163.046405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.046405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.046405 (E_RNA) where: Base-Base interactions energy: -64.937 where: short stacking energy: -56.728 Base-Backbone interact. energy: -0.543 local terms energy: -97.566530 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -129.780782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.780782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.780782 (E_RNA) where: Base-Base interactions energy: -52.134 where: short stacking energy: -32.782 Base-Backbone interact. energy: -0.731 local terms energy: -76.916250 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: 6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -476.456226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.456226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.456226 (E_RNA) where: Base-Base interactions energy: -322.517 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.250 local terms energy: -153.688980 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -461.341055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.341055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.341055 (E_RNA) where: Base-Base interactions energy: -316.874 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.105 local terms energy: -144.361411 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -17.000 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -462.474050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.474050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.474050 (E_RNA) where: Base-Base interactions energy: -319.733 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.113 local terms energy: -142.627954 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -44.503 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: 419 Temperature: 1.050000 Total energy: -460.002919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.002919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.002919 (E_RNA) where: Base-Base interactions energy: -316.588 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.509 local terms energy: -142.905566 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -433.487096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.487096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.487096 (E_RNA) where: Base-Base interactions energy: -293.548 where: short stacking energy: -128.979 Base-Backbone interact. energy: 0.093 local terms energy: -140.031869 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -436.964889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.964889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.964889 (E_RNA) where: Base-Base interactions energy: -285.773 where: short stacking energy: -126.347 Base-Backbone interact. energy: -1.090 local terms energy: -150.101216 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -39.816 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -424.686731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.686731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.686731 (E_RNA) where: Base-Base interactions energy: -293.108 where: short stacking energy: -133.786 Base-Backbone interact. energy: -0.245 local terms energy: -131.333980 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -196.979911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.979911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.979911 (E_RNA) where: Base-Base interactions energy: -104.353 where: short stacking energy: -47.776 Base-Backbone interact. energy: -0.373 local terms energy: -92.253768 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -172.652102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.652102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.652102 (E_RNA) where: Base-Base interactions energy: -83.529 where: short stacking energy: -51.086 Base-Backbone interact. energy: -0.458 local terms energy: -88.665753 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -130.675729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.675729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.675729 (E_RNA) where: Base-Base interactions energy: -50.792 where: short stacking energy: -40.689 Base-Backbone interact. energy: -0.412 local terms energy: -79.471374 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -6.861 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -478.071428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.071428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.071428 (E_RNA) where: Base-Base interactions energy: -312.704 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.504 local terms energy: -164.862883 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.464 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -471.885111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.885111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.885111 (E_RNA) where: Base-Base interactions energy: -317.403 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.005 local terms energy: -154.477506 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -464.984159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.984159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.984159 (E_RNA) where: Base-Base interactions energy: -315.593 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.117 local terms energy: -149.273643 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -18.079 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -461.317864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.317864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.317864 (E_RNA) where: Base-Base interactions energy: -308.746 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.134 local terms energy: -152.437073 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -442.410714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.410714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.410714 (E_RNA) where: Base-Base interactions energy: -299.876 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.357 local terms energy: -142.177416 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -417.125722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.125722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.125722 (E_RNA) where: Base-Base interactions energy: -290.318 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.377 local terms energy: -126.430976 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -418.590448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.590448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.590448 (E_RNA) where: Base-Base interactions energy: -292.048 where: short stacking energy: -129.687 Base-Backbone interact. energy: -0.514 local terms energy: -126.028496 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -34.855 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: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -208.184889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.184889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.184889 (E_RNA) where: Base-Base interactions energy: -97.184 where: short stacking energy: -43.855 Base-Backbone interact. energy: -0.251 local terms energy: -110.749888 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -135.152058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.152058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.152058 (E_RNA) where: Base-Base interactions energy: -61.456 where: short stacking energy: -41.299 Base-Backbone interact. energy: 0.473 local terms energy: -74.169352 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -7.621 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -136.886771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.886771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.886771 (E_RNA) where: Base-Base interactions energy: -43.545 where: short stacking energy: -40.613 Base-Backbone interact. energy: -0.090 local terms energy: -93.251977 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: 3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -486.541820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.541820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.541820 (E_RNA) where: Base-Base interactions energy: -324.009 where: short stacking energy: -155.279 Base-Backbone interact. energy: 0.052 local terms energy: -162.584739 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -45.547 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -463.977658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.977658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.977658 (E_RNA) where: Base-Base interactions energy: -313.165 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.038 local terms energy: -150.775351 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -455.449500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.449500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.449500 (E_RNA) where: Base-Base interactions energy: -309.702 where: short stacking energy: -134.005 Base-Backbone interact. energy: -0.083 local terms energy: -145.664180 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -456.849578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.849578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.849578 (E_RNA) where: Base-Base interactions energy: -307.802 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.092 local terms energy: -148.954957 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -439.920755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.920755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.920755 (E_RNA) where: Base-Base interactions energy: -290.322 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.415 local terms energy: -149.183435 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -428.823319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.823319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.823319 (E_RNA) where: Base-Base interactions energy: -301.301 where: short stacking energy: -130.688 Base-Backbone interact. energy: -0.748 local terms energy: -126.774122 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -36.163 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -426.694409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.694409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.694409 (E_RNA) where: Base-Base interactions energy: -291.251 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.669 local terms energy: -134.774415 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -180.903307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.903307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.903307 (E_RNA) where: Base-Base interactions energy: -75.039 where: short stacking energy: -61.233 Base-Backbone interact. energy: 2.856 local terms energy: -108.720644 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -153.771972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.771972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771972 (E_RNA) where: Base-Base interactions energy: -63.136 where: short stacking energy: -41.766 Base-Backbone interact. energy: -0.847 local terms energy: -89.789480 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: 2.238 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -147.981701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.981701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.981701 (E_RNA) where: Base-Base interactions energy: -63.565 where: short stacking energy: -39.214 Base-Backbone interact. energy: 2.982 local terms energy: -87.399258 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -9.270 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -480.413866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.413866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.413866 (E_RNA) where: Base-Base interactions energy: -317.569 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.001 local terms energy: -162.844568 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.031 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -456.374597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.374597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.374597 (E_RNA) where: Base-Base interactions energy: -310.371 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.491 local terms energy: -145.513022 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -450.999704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.999704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.999704 (E_RNA) where: Base-Base interactions energy: -305.743 where: short stacking energy: -144.778 Base-Backbone interact. energy: 0.368 local terms energy: -145.624759 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -452.449479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.449479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.449479 (E_RNA) where: Base-Base interactions energy: -309.883 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.026 local terms energy: -142.539974 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -42.607 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -428.537441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.537441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.537441 (E_RNA) where: Base-Base interactions energy: -285.732 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.038 local terms energy: -142.767351 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -39.670 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: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -422.288177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.288177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.288177 (E_RNA) where: Base-Base interactions energy: -288.252 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.455 local terms energy: -133.581569 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -411.614897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.614897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.614897 (E_RNA) where: Base-Base interactions energy: -278.615 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.209 local terms energy: -132.790938 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.602 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -150.228830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.228830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.228830 (E_RNA) where: Base-Base interactions energy: -56.583 where: short stacking energy: -56.683 Base-Backbone interact. energy: -1.199 local terms energy: -92.446614 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -138.615642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.615642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.615642 (E_RNA) where: Base-Base interactions energy: -59.687 where: short stacking energy: -36.826 Base-Backbone interact. energy: -0.860 local terms energy: -78.068227 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: 9.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -126.351649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.351649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.351649 (E_RNA) where: Base-Base interactions energy: -52.451 where: short stacking energy: -36.978 Base-Backbone interact. energy: -0.223 local terms energy: -73.678166 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: 5.720 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: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -489.007250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.007250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.007250 (E_RNA) where: Base-Base interactions energy: -327.710 where: short stacking energy: -155.993 Base-Backbone interact. energy: 0.409 local terms energy: -161.705587 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -45.364 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: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -469.122956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.122956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.122956 (E_RNA) where: Base-Base interactions energy: -307.430 where: short stacking energy: -141.925 Base-Backbone interact. energy: -0.877 local terms energy: -160.816313 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.185 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -456.283243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.283243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.283243 (E_RNA) where: Base-Base interactions energy: -308.111 where: short stacking energy: -133.064 Base-Backbone interact. energy: -1.286 local terms energy: -146.886034 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -37.463 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: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -439.420783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.420783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.420783 (E_RNA) where: Base-Base interactions energy: -295.045 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.643 local terms energy: -143.732483 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -432.476848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.476848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.476848 (E_RNA) where: Base-Base interactions energy: -293.738 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.353 local terms energy: -138.386624 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -38.124 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: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -438.025107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.025107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.025107 (E_RNA) where: Base-Base interactions energy: -292.999 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.736 local terms energy: -144.290156 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -422.467296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.467296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.467296 (E_RNA) where: Base-Base interactions energy: -293.974 where: short stacking energy: -133.889 Base-Backbone interact. energy: -0.543 local terms energy: -127.950923 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -175.726087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.726087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.726087 (E_RNA) where: Base-Base interactions energy: -74.457 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.549 local terms energy: -100.719751 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -14.164 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: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -185.877042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.877042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.877042 (E_RNA) where: Base-Base interactions energy: -87.523 where: short stacking energy: -59.742 Base-Backbone interact. energy: -0.320 local terms energy: -98.033765 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -10.161 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -131.970558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.970558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.970558 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -36.837 Base-Backbone interact. energy: 2.119 local terms energy: -86.252315 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.989 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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -477.186650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186650 (E_RNA) where: Base-Base interactions energy: -319.101 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.004 local terms energy: -158.081339 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -477.900286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.900286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.900286 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.171 local terms energy: -167.830391 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -465.468228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.468228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.468228 (E_RNA) where: Base-Base interactions energy: -315.663 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.004 local terms energy: -149.801178 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -444.959103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.959103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.959103 (E_RNA) where: Base-Base interactions energy: -302.235 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.111 local terms energy: -142.613000 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -437.587099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.587099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.587099 (E_RNA) where: Base-Base interactions energy: -294.094 where: short stacking energy: -133.787 Base-Backbone interact. energy: -0.001 local terms energy: -143.491396 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -42.839 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: 424 Temperature: 1.150000 Total energy: -442.619322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.619322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.619322 (E_RNA) where: Base-Base interactions energy: -297.075 where: short stacking energy: -128.563 Base-Backbone interact. energy: -0.044 local terms energy: -145.500051 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -427.336760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.336760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.336760 (E_RNA) where: Base-Base interactions energy: -276.927 where: short stacking energy: -118.546 Base-Backbone interact. energy: -0.262 local terms energy: -150.148645 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -169.199696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.199696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.199696 (E_RNA) where: Base-Base interactions energy: -75.208 where: short stacking energy: -64.557 Base-Backbone interact. energy: -0.147 local terms energy: -93.844468 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -141.800389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.800389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.800389 (E_RNA) where: Base-Base interactions energy: -50.927 where: short stacking energy: -39.311 Base-Backbone interact. energy: -0.086 local terms energy: -90.787467 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -144.226678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.226678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.226678 (E_RNA) where: Base-Base interactions energy: -63.570 where: short stacking energy: -51.125 Base-Backbone interact. energy: -0.328 local terms energy: -80.328781 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -486.573741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.573741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.573741 (E_RNA) where: Base-Base interactions energy: -328.335 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.005 local terms energy: -158.233596 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -45.287 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: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -462.234776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.234776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.234776 (E_RNA) where: Base-Base interactions energy: -308.600 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.384 local terms energy: -153.251160 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -38.822 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: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -452.958411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.958411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.958411 (E_RNA) where: Base-Base interactions energy: -304.446 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.153 local terms energy: -148.359362 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -15.944 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: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -457.592169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.592169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.592169 (E_RNA) where: Base-Base interactions energy: -314.364 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.364 local terms energy: -142.863708 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -433.628061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.628061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.628061 (E_RNA) where: Base-Base interactions energy: -298.654 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.713 local terms energy: -134.260699 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -456.946117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.946117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.946117 (E_RNA) where: Base-Base interactions energy: -304.657 where: short stacking energy: -140.493 Base-Backbone interact. energy: -1.437 local terms energy: -150.852081 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -417.031250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.031250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.031250 (E_RNA) where: Base-Base interactions energy: -281.312 where: short stacking energy: -122.256 Base-Backbone interact. energy: -0.267 local terms energy: -135.451892 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -33.330 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -170.588323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.588323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.588323 (E_RNA) where: Base-Base interactions energy: -79.664 where: short stacking energy: -57.495 Base-Backbone interact. energy: 0.737 local terms energy: -91.660615 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -142.473814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.473814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.473814 (E_RNA) where: Base-Base interactions energy: -46.193 where: short stacking energy: -29.622 Base-Backbone interact. energy: 1.681 local terms energy: -97.961246 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: 2.901 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -133.387389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.387389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.387389 (E_RNA) where: Base-Base interactions energy: -50.773 where: short stacking energy: -45.911 Base-Backbone interact. energy: -1.293 local terms energy: -81.321092 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -475.119036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.119036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.119036 (E_RNA) where: Base-Base interactions energy: -315.992 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.246 local terms energy: -158.880878 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -476.742833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.742833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.742833 (E_RNA) where: Base-Base interactions energy: -320.697 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.272 local terms energy: -155.773540 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -44.859 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -455.257696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.257696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.257696 (E_RNA) where: Base-Base interactions energy: -307.020 where: short stacking energy: -133.361 Base-Backbone interact. energy: -0.479 local terms energy: -147.758310 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -37.629 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -453.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.891883 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.159 local terms energy: -131.036121 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -442.749786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.749786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.749786 (E_RNA) where: Base-Base interactions energy: -295.976 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.245 local terms energy: -146.529106 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.246 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -426.748295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.748295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.748295 (E_RNA) where: Base-Base interactions energy: -292.499 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.067 local terms energy: -134.182310 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -41.507 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -403.051029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.051029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.051029 (E_RNA) where: Base-Base interactions energy: -267.215 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.247 local terms energy: -135.589152 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -167.445728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.445728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.445728 (E_RNA) where: Base-Base interactions energy: -71.887 where: short stacking energy: -58.378 Base-Backbone interact. energy: 0.481 local terms energy: -96.039605 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -146.210882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.210882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.210882 (E_RNA) where: Base-Base interactions energy: -51.773 where: short stacking energy: -33.961 Base-Backbone interact. energy: -0.505 local terms energy: -93.933183 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -2.012 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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -117.424686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.424686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.424686 (E_RNA) where: Base-Base interactions energy: -47.203 where: short stacking energy: -44.633 Base-Backbone interact. energy: 0.338 local terms energy: -70.559858 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -475.748067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.748067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.748067 (E_RNA) where: Base-Base interactions energy: -324.476 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.001 local terms energy: -151.270979 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -471.427366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.427366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.427366 (E_RNA) where: Base-Base interactions energy: -313.639 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.033 local terms energy: -157.755726 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -23.968 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -461.624473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.624473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.624473 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -137.243 Base-Backbone interact. energy: -1.379 local terms energy: -151.503597 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -467.050230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.050230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.050230 (E_RNA) where: Base-Base interactions energy: -315.928 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.160 local terms energy: -150.962519 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -42.754 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -438.677968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.677968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.677968 (E_RNA) where: Base-Base interactions energy: -292.009 where: short stacking energy: -132.578 Base-Backbone interact. energy: -1.996 local terms energy: -144.672163 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -410.739867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.739867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.739867 (E_RNA) where: Base-Base interactions energy: -266.153 where: short stacking energy: -117.372 Base-Backbone interact. energy: 1.828 local terms energy: -146.414443 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -412.536201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.536201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.536201 (E_RNA) where: Base-Base interactions energy: -283.569 where: short stacking energy: -123.228 Base-Backbone interact. energy: 0.019 local terms energy: -128.986155 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -166.282212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.282212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.282212 (E_RNA) where: Base-Base interactions energy: -73.641 where: short stacking energy: -47.576 Base-Backbone interact. energy: 0.401 local terms energy: -93.042949 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -147.495866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.495866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.495866 (E_RNA) where: Base-Base interactions energy: -60.001 where: short stacking energy: -50.264 Base-Backbone interact. energy: -0.694 local terms energy: -86.800819 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -136.353225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.353225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.353225 (E_RNA) where: Base-Base interactions energy: -50.506 where: short stacking energy: -50.892 Base-Backbone interact. energy: -0.288 local terms energy: -85.558726 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -8.899 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -488.913056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.913056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.913056 (E_RNA) where: Base-Base interactions energy: -324.551 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.101 local terms energy: -164.261687 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -481.519655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.519655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.519655 (E_RNA) where: Base-Base interactions energy: -326.651 where: short stacking energy: -156.643 Base-Backbone interact. energy: 0.544 local terms energy: -155.412980 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -44.992 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: 428 Temperature: 1.000000 Total energy: -452.636884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.636884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.636884 (E_RNA) where: Base-Base interactions energy: -305.241 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.109 local terms energy: -147.286221 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -456.930226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.930226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.930226 (E_RNA) where: Base-Base interactions energy: -305.268 where: short stacking energy: -128.176 Base-Backbone interact. energy: -0.153 local terms energy: -151.509525 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -426.146160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.146160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.146160 (E_RNA) where: Base-Base interactions energy: -287.008 where: short stacking energy: -129.884 Base-Backbone interact. energy: -0.174 local terms energy: -138.964719 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -42.132 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -407.669380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.669380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.669380 (E_RNA) where: Base-Base interactions energy: -277.460 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.148 local terms energy: -130.061892 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -417.222111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.222111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.222111 (E_RNA) where: Base-Base interactions energy: -276.369 where: short stacking energy: -111.685 Base-Backbone interact. energy: -0.300 local terms energy: -140.553387 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -167.732054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.732054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.732054 (E_RNA) where: Base-Base interactions energy: -93.698 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.003 local terms energy: -74.031368 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -150.922078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.922078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.922078 (E_RNA) where: Base-Base interactions energy: -63.261 where: short stacking energy: -37.366 Base-Backbone interact. energy: 1.428 local terms energy: -89.088492 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -13.463 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -192.721861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.721861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.721861 (E_RNA) where: Base-Base interactions energy: -101.044 where: short stacking energy: -50.226 Base-Backbone interact. energy: -0.795 local terms energy: -90.882519 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -474.620610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.620610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.620610 (E_RNA) where: Base-Base interactions energy: -320.523 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.043 local terms energy: -154.054714 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -48.302 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -462.082304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.082304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.082304 (E_RNA) where: Base-Base interactions energy: -314.156 where: short stacking energy: -136.795 Base-Backbone interact. energy: -1.076 local terms energy: -146.850776 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -464.333633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.333633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.333633 (E_RNA) where: Base-Base interactions energy: -314.268 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.002 local terms energy: -150.063588 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -43.318 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: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -440.946928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.946928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.946928 (E_RNA) where: Base-Base interactions energy: -294.883 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.017 local terms energy: -146.046317 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -41.278 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: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -448.296900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.296900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296900 (E_RNA) where: Base-Base interactions energy: -307.707 where: short stacking energy: -137.644 Base-Backbone interact. energy: 0.104 local terms energy: -140.694387 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -439.741211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.741211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.741211 (E_RNA) where: Base-Base interactions energy: -291.204 where: short stacking energy: -120.359 Base-Backbone interact. energy: 0.396 local terms energy: -148.933839 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -414.902901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.902901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.902901 (E_RNA) where: Base-Base interactions energy: -276.813 where: short stacking energy: -129.513 Base-Backbone interact. energy: -1.641 local terms energy: -136.449170 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -178.061065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.061065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.061065 (E_RNA) where: Base-Base interactions energy: -94.426 where: short stacking energy: -54.150 Base-Backbone interact. energy: -0.281 local terms energy: -83.353954 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -6.028 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: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -138.958597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.958597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.958597 (E_RNA) where: Base-Base interactions energy: -43.191 where: short stacking energy: -43.191 Base-Backbone interact. energy: -0.363 local terms energy: -95.404585 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.113 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -120.896059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.896059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.896059 (E_RNA) where: Base-Base interactions energy: -55.836 where: short stacking energy: -39.749 Base-Backbone interact. energy: 0.308 local terms energy: -65.368739 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: 9.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -478.650039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.650039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.650039 (E_RNA) where: Base-Base interactions energy: -318.512 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.106 local terms energy: -160.032163 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -462.558431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.558431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.558431 (E_RNA) where: Base-Base interactions energy: -312.158 where: short stacking energy: -144.398 Base-Backbone interact. energy: -0.333 local terms energy: -150.067582 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -469.773886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.773886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.773886 (E_RNA) where: Base-Base interactions energy: -318.049 where: short stacking energy: -144.150 Base-Backbone interact. energy: -0.347 local terms energy: -151.378051 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -440.643471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.643471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.643471 (E_RNA) where: Base-Base interactions energy: -295.818 where: short stacking energy: -133.943 Base-Backbone interact. energy: 0.030 local terms energy: -144.855477 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.074 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: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -440.553502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.553502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.553502 (E_RNA) where: Base-Base interactions energy: -303.979 where: short stacking energy: -135.575 Base-Backbone interact. energy: -0.185 local terms energy: -136.389463 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -40.874 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -435.386558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.386558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.386558 (E_RNA) where: Base-Base interactions energy: -294.069 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.142 local terms energy: -141.175678 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -400.570716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.570716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.570716 (E_RNA) where: Base-Base interactions energy: -277.692 where: short stacking energy: -117.846 Base-Backbone interact. energy: -0.374 local terms energy: -122.504366 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -33.390 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: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -155.235642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.235642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.235642 (E_RNA) where: Base-Base interactions energy: -63.978 where: short stacking energy: -42.676 Base-Backbone interact. energy: -0.326 local terms energy: -90.931920 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -139.694577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.694577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.694577 (E_RNA) where: Base-Base interactions energy: -49.959 where: short stacking energy: -44.920 Base-Backbone interact. energy: 2.436 local terms energy: -92.171813 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: 1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -138.797217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.797217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.797217 (E_RNA) where: Base-Base interactions energy: -56.561 where: short stacking energy: -45.569 Base-Backbone interact. energy: -0.377 local terms energy: -81.859894 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -480.415918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.415918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.415918 (E_RNA) where: Base-Base interactions energy: -317.954 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.122 local terms energy: -162.339928 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.239 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: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -475.056730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.056730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.056730 (E_RNA) where: Base-Base interactions energy: -325.172 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.254 local terms energy: -149.630926 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -471.020168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.020168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.020168 (E_RNA) where: Base-Base interactions energy: -312.566 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.097 local terms energy: -158.356568 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -450.921623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.921623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.921623 (E_RNA) where: Base-Base interactions energy: -304.637 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.696 local terms energy: -145.589106 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -442.438257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.438257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.438257 (E_RNA) where: Base-Base interactions energy: -300.673 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.481 local terms energy: -141.284350 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -442.071333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.071333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.071333 (E_RNA) where: Base-Base interactions energy: -292.608 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.022 local terms energy: -149.440499 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -45.990 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -411.847752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.847752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.847752 (E_RNA) where: Base-Base interactions energy: -292.151 where: short stacking energy: -124.153 Base-Backbone interact. energy: -0.369 local terms energy: -119.328269 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -20.157 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -165.890571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.890571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.890571 (E_RNA) where: Base-Base interactions energy: -67.098 where: short stacking energy: -59.697 Base-Backbone interact. energy: -1.733 local terms energy: -97.059035 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.609 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -132.697929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.697929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.697929 (E_RNA) where: Base-Base interactions energy: -45.450 where: short stacking energy: -41.986 Base-Backbone interact. energy: -0.184 local terms energy: -87.063995 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -146.412699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.412699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.412699 (E_RNA) where: Base-Base interactions energy: -56.496 where: short stacking energy: -55.735 Base-Backbone interact. energy: -0.176 local terms energy: -89.740418 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -486.029598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.029598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.029598 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.422 local terms energy: -157.423505 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -464.170446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.170446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.170446 (E_RNA) where: Base-Base interactions energy: -306.302 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.493 local terms energy: -157.374887 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -453.647973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.647973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.647973 (E_RNA) where: Base-Base interactions energy: -307.484 where: short stacking energy: -141.125 Base-Backbone interact. energy: 0.103 local terms energy: -146.266639 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -446.058261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.058261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.058261 (E_RNA) where: Base-Base interactions energy: -289.728 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.565 local terms energy: -155.764594 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -41.981 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -435.589688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.589688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.589688 (E_RNA) where: Base-Base interactions energy: -292.434 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.022 local terms energy: -143.133565 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -442.169497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.169497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.169497 (E_RNA) where: Base-Base interactions energy: -305.433 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.116 local terms energy: -136.620313 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -35.611 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -426.277511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.277511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.277511 (E_RNA) where: Base-Base interactions energy: -294.442 where: short stacking energy: -138.128 Base-Backbone interact. energy: 0.147 local terms energy: -131.982464 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -162.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.661422 (E_RNA) where: Base-Base interactions energy: -76.298 where: short stacking energy: -61.600 Base-Backbone interact. energy: -0.291 local terms energy: -86.072715 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -166.564196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.564196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.564196 (E_RNA) where: Base-Base interactions energy: -67.599 where: short stacking energy: -62.152 Base-Backbone interact. energy: -0.026 local terms energy: -98.938778 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -8.378 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -131.673905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.673905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.673905 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -36.452 Base-Backbone interact. energy: 0.034 local terms energy: -87.473203 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -478.346777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.346777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.346777 (E_RNA) where: Base-Base interactions energy: -321.384 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.024 local terms energy: -156.938802 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.343 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: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -474.477723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.477723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.477723 (E_RNA) where: Base-Base interactions energy: -316.895 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.027 local terms energy: -157.555261 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -453.101870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.101870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.101870 (E_RNA) where: Base-Base interactions energy: -293.935 where: short stacking energy: -127.097 Base-Backbone interact. energy: 0.686 local terms energy: -159.852922 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -44.549 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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -450.775519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.775519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.775519 (E_RNA) where: Base-Base interactions energy: -304.473 where: short stacking energy: -141.436 Base-Backbone interact. energy: 0.054 local terms energy: -146.357026 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -428.686614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.686614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.686614 (E_RNA) where: Base-Base interactions energy: -276.464 where: short stacking energy: -122.325 Base-Backbone interact. energy: -0.506 local terms energy: -151.717165 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -431.123943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.123943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.123943 (E_RNA) where: Base-Base interactions energy: -291.601 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.293 local terms energy: -139.229862 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -41.318 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -436.812328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.812328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.812328 (E_RNA) where: Base-Base interactions energy: -299.532 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.085 local terms energy: -137.195430 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -45.988 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -157.044529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.044529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.044529 (E_RNA) where: Base-Base interactions energy: -75.488 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.547 local terms energy: -81.009544 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -144.991556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.991556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.991556 (E_RNA) where: Base-Base interactions energy: -55.974 where: short stacking energy: -44.341 Base-Backbone interact. energy: -0.315 local terms energy: -88.702981 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -4.646 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: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -127.615057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.615057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.615057 (E_RNA) where: Base-Base interactions energy: -45.138 where: short stacking energy: -43.631 Base-Backbone interact. energy: 1.705 local terms energy: -84.181786 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: 2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -485.330732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.330732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.330732 (E_RNA) where: Base-Base interactions energy: -322.583 where: short stacking energy: -151.862 Base-Backbone interact. energy: 0.318 local terms energy: -163.065924 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -467.424281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.424281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.424281 (E_RNA) where: Base-Base interactions energy: -311.999 where: short stacking energy: -137.623 Base-Backbone interact. energy: -0.123 local terms energy: -155.302539 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -42.028 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: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -460.478497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.478497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.478497 (E_RNA) where: Base-Base interactions energy: -315.903 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.541 local terms energy: -144.034771 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -455.347455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.347455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.347455 (E_RNA) where: Base-Base interactions energy: -302.586 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.055 local terms energy: -152.706156 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -429.147494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.147494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.147494 (E_RNA) where: Base-Base interactions energy: -299.353 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.512 local terms energy: -129.283041 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -35.430 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -436.765797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.765797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.765797 (E_RNA) where: Base-Base interactions energy: -294.540 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.587 local terms energy: -141.639281 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -42.524 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: 434 Temperature: 1.200000 Total energy: -424.309874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.309874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.309874 (E_RNA) where: Base-Base interactions energy: -296.390 where: short stacking energy: -130.856 Base-Backbone interact. energy: 0.130 local terms energy: -128.050228 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -14.946 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -155.767886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.767886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.767886 (E_RNA) where: Base-Base interactions energy: -52.386 where: short stacking energy: -36.488 Base-Backbone interact. energy: 0.331 local terms energy: -103.712911 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -148.937691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.937691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.937691 (E_RNA) where: Base-Base interactions energy: -55.155 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.340 local terms energy: -93.442587 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -16.667 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -135.340209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.340209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.340209 (E_RNA) where: Base-Base interactions energy: -61.410 where: short stacking energy: -45.290 Base-Backbone interact. energy: -0.027 local terms energy: -73.903125 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -11.028 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: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -483.789362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.789362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.789362 (E_RNA) where: Base-Base interactions energy: -322.547 where: short stacking energy: -152.405 Base-Backbone interact. energy: 0.366 local terms energy: -161.608418 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -46.665 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -447.796682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.796682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.796682 (E_RNA) where: Base-Base interactions energy: -300.821 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.291 local terms energy: -146.684095 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -445.809968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.809968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.809968 (E_RNA) where: Base-Base interactions energy: -298.444 where: short stacking energy: -131.558 Base-Backbone interact. energy: -0.395 local terms energy: -146.971100 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -38.062 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -454.872243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.872243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.872243 (E_RNA) where: Base-Base interactions energy: -308.735 where: short stacking energy: -139.920 Base-Backbone interact. energy: 1.030 local terms energy: -147.166947 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -448.865863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.865863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.865863 (E_RNA) where: Base-Base interactions energy: -309.465 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.060 local terms energy: -139.341130 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -425.719127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.719127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.719127 (E_RNA) where: Base-Base interactions energy: -295.372 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.505 local terms energy: -129.841882 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -414.513954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.513954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.513954 (E_RNA) where: Base-Base interactions energy: -271.072 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.204 local terms energy: -143.238257 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -182.667860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.667860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.667860 (E_RNA) where: Base-Base interactions energy: -80.497 where: short stacking energy: -53.336 Base-Backbone interact. energy: -0.059 local terms energy: -102.111470 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -141.203096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.203096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.203096 (E_RNA) where: Base-Base interactions energy: -54.335 where: short stacking energy: -53.360 Base-Backbone interact. energy: 0.305 local terms energy: -87.173484 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -145.122298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.122298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.122298 (E_RNA) where: Base-Base interactions energy: -67.034 where: short stacking energy: -50.001 Base-Backbone interact. energy: 0.637 local terms energy: -78.725131 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -2.983 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -485.349142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.349142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349142 (E_RNA) where: Base-Base interactions energy: -324.152 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.048 local terms energy: -161.148944 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.039 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: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -460.763720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.763720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.763720 (E_RNA) where: Base-Base interactions energy: -309.591 where: short stacking energy: -134.494 Base-Backbone interact. energy: 0.082 local terms energy: -151.255186 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -464.685125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.685125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.685125 (E_RNA) where: Base-Base interactions energy: -307.155 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.489 local terms energy: -157.041198 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -43.659 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: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -447.102123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.102123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.102123 (E_RNA) where: Base-Base interactions energy: -298.993 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.343 local terms energy: -147.765390 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -446.170158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.170158 (E_RNA) where: Base-Base interactions energy: -310.008 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.364 local terms energy: -135.798969 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -16.336 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -433.336088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.336088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.336088 (E_RNA) where: Base-Base interactions energy: -292.291 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.040 local terms energy: -141.005498 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -37.483 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -420.206506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.206506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.206506 (E_RNA) where: Base-Base interactions energy: -288.161 where: short stacking energy: -122.815 Base-Backbone interact. energy: -0.287 local terms energy: -131.758208 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -35.673 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: 436 Temperature: 1.250000 Total energy: -156.780782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.780782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.780782 (E_RNA) where: Base-Base interactions energy: -64.942 where: short stacking energy: -40.907 Base-Backbone interact. energy: -0.316 local terms energy: -91.523354 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -149.881319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.881319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.881319 (E_RNA) where: Base-Base interactions energy: -60.816 where: short stacking energy: -40.478 Base-Backbone interact. energy: 1.428 local terms energy: -90.492684 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: 1.971 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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -140.812000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.812000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.812000 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -34.264 Base-Backbone interact. energy: 1.363 local terms energy: -88.738775 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -476.311772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.311772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.311772 (E_RNA) where: Base-Base interactions energy: -323.980 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.220 local terms energy: -152.111240 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -44.639 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: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -469.237453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.237453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.237453 (E_RNA) where: Base-Base interactions energy: -306.858 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.207 local terms energy: -162.172430 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.594 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -476.138680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.138680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.138680 (E_RNA) where: Base-Base interactions energy: -321.947 where: short stacking energy: -145.995 Base-Backbone interact. energy: 0.751 local terms energy: -154.942217 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -42.939 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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -454.658392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.658392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.658392 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.003 local terms energy: -134.894594 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -445.213708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.213708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.213708 (E_RNA) where: Base-Base interactions energy: -302.809 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.479 local terms energy: -141.925606 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -34.291 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: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -425.839745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.839745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.839745 (E_RNA) where: Base-Base interactions energy: -288.481 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.147 local terms energy: -137.211950 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -380.684374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.684374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.684374 (E_RNA) where: Base-Base interactions energy: -252.312 where: short stacking energy: -110.712 Base-Backbone interact. energy: -0.702 local terms energy: -127.669446 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -33.962 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -177.656805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.656805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.656805 (E_RNA) where: Base-Base interactions energy: -96.596 where: short stacking energy: -60.676 Base-Backbone interact. energy: -0.376 local terms energy: -80.684174 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -144.279959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.279959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.279959 (E_RNA) where: Base-Base interactions energy: -54.278 where: short stacking energy: -53.475 Base-Backbone interact. energy: -0.118 local terms energy: -89.883729 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -139.819683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.819683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.819683 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -41.539 Base-Backbone interact. energy: 1.721 local terms energy: -91.390080 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -475.476453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.476453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.476453 (E_RNA) where: Base-Base interactions energy: -313.909 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.071 local terms energy: -161.496915 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -470.409681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.409681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.409681 (E_RNA) where: Base-Base interactions energy: -323.639 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.097 local terms energy: -146.673836 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -468.882011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.882011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.882011 (E_RNA) where: Base-Base interactions energy: -315.339 where: short stacking energy: -141.777 Base-Backbone interact. energy: -1.138 local terms energy: -152.405654 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -449.187636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.187636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.187636 (E_RNA) where: Base-Base interactions energy: -316.257 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.080 local terms energy: -132.850338 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -437.939639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.939639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.939639 (E_RNA) where: Base-Base interactions energy: -296.803 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.006 local terms energy: -141.130294 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -36.116 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: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -434.347302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.347302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.347302 (E_RNA) where: Base-Base interactions energy: -291.529 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.005 local terms energy: -142.813260 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -379.290471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.290471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.290471 (E_RNA) where: Base-Base interactions energy: -269.748 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.346 local terms energy: -109.195490 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -29.228 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -200.424994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.424994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.424994 (E_RNA) where: Base-Base interactions energy: -118.370 where: short stacking energy: -69.520 Base-Backbone interact. energy: -0.164 local terms energy: -81.891647 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -131.383240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.383240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.383240 (E_RNA) where: Base-Base interactions energy: -46.089 where: short stacking energy: -35.332 Base-Backbone interact. energy: -1.670 local terms energy: -83.624471 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -146.023297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.023297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.023297 (E_RNA) where: Base-Base interactions energy: -61.199 where: short stacking energy: -36.082 Base-Backbone interact. energy: -1.150 local terms energy: -83.674658 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: 1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -478.252895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.252895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.252895 (E_RNA) where: Base-Base interactions energy: -322.120 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.097 local terms energy: -156.036157 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -471.471797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.471797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.471797 (E_RNA) where: Base-Base interactions energy: -310.606 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.078 local terms energy: -160.787605 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.640 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: 439 Temperature: 1.000000 Total energy: -455.412012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.412012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.412012 (E_RNA) where: Base-Base interactions energy: -301.529 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.351 local terms energy: -153.532491 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -45.737 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -454.840364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.840364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.840364 (E_RNA) where: Base-Base interactions energy: -312.936 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.058 local terms energy: -141.846464 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -429.956986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.956986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.956986 (E_RNA) where: Base-Base interactions energy: -299.532 where: short stacking energy: -132.016 Base-Backbone interact. energy: 0.267 local terms energy: -130.691851 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -19.409 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -428.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.642798 (E_RNA) where: Base-Base interactions energy: -290.207 where: short stacking energy: -131.269 Base-Backbone interact. energy: -1.466 local terms energy: -136.969541 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -394.131348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.131348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.131348 (E_RNA) where: Base-Base interactions energy: -276.167 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.009 local terms energy: -117.955128 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -174.609047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.609047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.609047 (E_RNA) where: Base-Base interactions energy: -87.032 where: short stacking energy: -58.355 Base-Backbone interact. energy: 1.576 local terms energy: -89.153406 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -148.767084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.767084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.767084 (E_RNA) where: Base-Base interactions energy: -62.979 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.666 local terms energy: -85.122014 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: 6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -131.934465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.934465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.934465 (E_RNA) where: Base-Base interactions energy: -48.745 where: short stacking energy: -32.532 Base-Backbone interact. energy: 0.285 local terms energy: -83.474735 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -478.714905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.714905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.714905 (E_RNA) where: Base-Base interactions energy: -323.030 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.084 local terms energy: -155.600877 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -483.952170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.952170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.952170 (E_RNA) where: Base-Base interactions energy: -328.924 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.040 local terms energy: -154.988038 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -43.259 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: 440 Temperature: 1.000000 Total energy: -456.261916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.261916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.261916 (E_RNA) where: Base-Base interactions energy: -306.250 where: short stacking energy: -138.211 Base-Backbone interact. energy: -1.376 local terms energy: -148.635787 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -41.649 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -461.518508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.518508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.518508 (E_RNA) where: Base-Base interactions energy: -304.073 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.051 local terms energy: -157.394604 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -436.860553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.860553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.860553 (E_RNA) where: Base-Base interactions energy: -297.527 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.098 local terms energy: -139.235635 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -423.127652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.127652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.127652 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.087 local terms energy: -131.062568 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -404.837950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.837950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.837950 (E_RNA) where: Base-Base interactions energy: -279.177 where: short stacking energy: -126.254 Base-Backbone interact. energy: -0.230 local terms energy: -125.430669 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -157.171869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.171869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.171869 (E_RNA) where: Base-Base interactions energy: -68.372 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.623 local terms energy: -88.176960 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -146.517748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.517748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.517748 (E_RNA) where: Base-Base interactions energy: -59.729 where: short stacking energy: -50.324 Base-Backbone interact. energy: -0.322 local terms energy: -86.466401 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -128.674444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.674444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.674444 (E_RNA) where: Base-Base interactions energy: -49.264 where: short stacking energy: -40.744 Base-Backbone interact. energy: -0.574 local terms energy: -78.836632 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: 1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -471.540994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.540994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.540994 (E_RNA) where: Base-Base interactions energy: -315.139 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.009 local terms energy: -156.393127 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -475.062939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.062939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.062939 (E_RNA) where: Base-Base interactions energy: -315.420 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.089 local terms energy: -159.554143 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -467.477889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.477889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.477889 (E_RNA) where: Base-Base interactions energy: -319.729 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.032 local terms energy: -147.716945 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.791 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -446.645629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.645629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.645629 (E_RNA) where: Base-Base interactions energy: -310.339 where: short stacking energy: -141.065 Base-Backbone interact. energy: 0.174 local terms energy: -136.480991 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.749 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -443.169799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.169799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.169799 (E_RNA) where: Base-Base interactions energy: -308.110 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.344 local terms energy: -134.715540 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -40.486 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: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -422.656242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.656242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.656242 (E_RNA) where: Base-Base interactions energy: -280.699 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.021 local terms energy: -141.936057 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -442.521600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.521600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.521600 (E_RNA) where: Base-Base interactions energy: -303.538 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.200 local terms energy: -138.783233 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -144.822278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.822278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.822278 (E_RNA) where: Base-Base interactions energy: -63.121 where: short stacking energy: -45.735 Base-Backbone interact. energy: -0.127 local terms energy: -81.574223 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -2.306 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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -138.829208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.829208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.829208 (E_RNA) where: Base-Base interactions energy: -53.718 where: short stacking energy: -42.443 Base-Backbone interact. energy: -0.563 local terms energy: -84.548415 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -133.586180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.586180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.586180 (E_RNA) where: Base-Base interactions energy: -50.215 where: short stacking energy: -51.615 Base-Backbone interact. energy: -0.189 local terms energy: -83.182733 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -478.303724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.303724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.303724 (E_RNA) where: Base-Base interactions energy: -317.858 where: short stacking energy: -145.709 Base-Backbone interact. energy: 1.085 local terms energy: -161.530653 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -25.307 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -460.144872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.144872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.144872 (E_RNA) where: Base-Base interactions energy: -312.847 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.176 local terms energy: -147.121848 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -449.495209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.495209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.495209 (E_RNA) where: Base-Base interactions energy: -308.338 where: short stacking energy: -136.516 Base-Backbone interact. energy: -0.343 local terms energy: -140.814628 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -443.829550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.829550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.829550 (E_RNA) where: Base-Base interactions energy: -298.006 where: short stacking energy: -132.134 Base-Backbone interact. energy: -0.083 local terms energy: -145.741269 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -438.872144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.872144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.872144 (E_RNA) where: Base-Base interactions energy: -301.687 where: short stacking energy: -133.132 Base-Backbone interact. energy: 0.196 local terms energy: -137.381508 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -431.361144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.361144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.361144 (E_RNA) where: Base-Base interactions energy: -293.675 where: short stacking energy: -126.529 Base-Backbone interact. energy: -0.079 local terms energy: -137.607622 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -424.489064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.489064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.489064 (E_RNA) where: Base-Base interactions energy: -291.181 where: short stacking energy: -138.771 Base-Backbone interact. energy: -0.166 local terms energy: -133.141710 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -42.808 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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -194.149718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.149718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.149718 (E_RNA) where: Base-Base interactions energy: -86.756 where: short stacking energy: -52.765 Base-Backbone interact. energy: 3.497 local terms energy: -110.890725 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -11.636 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -154.243155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.243155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.243155 (E_RNA) where: Base-Base interactions energy: -60.912 where: short stacking energy: -48.855 Base-Backbone interact. energy: -0.322 local terms energy: -93.009756 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -122.975929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.975929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.975929 (E_RNA) where: Base-Base interactions energy: -47.365 where: short stacking energy: -32.898 Base-Backbone interact. energy: 1.176 local terms energy: -76.787581 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -471.089652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.089652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.089652 (E_RNA) where: Base-Base interactions energy: -321.808 where: short stacking energy: -149.355 Base-Backbone interact. energy: -1.594 local terms energy: -147.688515 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -462.127599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.127599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.127599 (E_RNA) where: Base-Base interactions energy: -321.667 where: short stacking energy: -139.448 Base-Backbone interact. energy: 0.198 local terms energy: -140.658924 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -16.398 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: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -449.847643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.847643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.847643 (E_RNA) where: Base-Base interactions energy: -308.395 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.667 local terms energy: -140.785987 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -445.195815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.195815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.195815 (E_RNA) where: Base-Base interactions energy: -318.452 where: short stacking energy: -145.976 Base-Backbone interact. energy: 0.916 local terms energy: -127.659486 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -443.220352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.220352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.220352 (E_RNA) where: Base-Base interactions energy: -306.311 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.743 local terms energy: -136.166365 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -429.381454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.381454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.381454 (E_RNA) where: Base-Base interactions energy: -299.026 where: short stacking energy: -129.687 Base-Backbone interact. energy: -0.159 local terms energy: -130.196274 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -417.992833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.992833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.992833 (E_RNA) where: Base-Base interactions energy: -279.407 where: short stacking energy: -111.255 Base-Backbone interact. energy: -0.353 local terms energy: -138.232970 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -17.721 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -159.818699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.818699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.818699 (E_RNA) where: Base-Base interactions energy: -64.545 where: short stacking energy: -42.813 Base-Backbone interact. energy: -0.366 local terms energy: -94.908178 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -139.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.632897 (E_RNA) where: Base-Base interactions energy: -48.418 where: short stacking energy: -35.739 Base-Backbone interact. energy: -1.337 local terms energy: -89.878135 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -0.745 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: 443 Temperature: 1.350000 Total energy: -125.340359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.340359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.340359 (E_RNA) where: Base-Base interactions energy: -54.701 where: short stacking energy: -42.770 Base-Backbone interact. energy: -0.447 local terms energy: -70.191701 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -17.802 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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -460.518539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.518539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.518539 (E_RNA) where: Base-Base interactions energy: -309.621 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.036 local terms energy: -150.861455 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -466.636120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.636120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.636120 (E_RNA) where: Base-Base interactions energy: -314.291 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.025 local terms energy: -152.319650 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -456.852290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.852290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.852290 (E_RNA) where: Base-Base interactions energy: -298.960 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.124 local terms energy: -157.768135 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -446.291363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.291363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.291363 (E_RNA) where: Base-Base interactions energy: -303.852 where: short stacking energy: -134.766 Base-Backbone interact. energy: -0.024 local terms energy: -142.415340 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -445.952667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.952667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.952667 (E_RNA) where: Base-Base interactions energy: -296.686 where: short stacking energy: -128.358 Base-Backbone interact. energy: -0.479 local terms energy: -148.787505 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -413.254552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.254552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.254552 (E_RNA) where: Base-Base interactions energy: -277.873 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.485 local terms energy: -134.897003 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -409.155197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.155197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.155197 (E_RNA) where: Base-Base interactions energy: -282.993 where: short stacking energy: -123.549 Base-Backbone interact. energy: -0.101 local terms energy: -126.060675 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -144.868395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.868395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.868395 (E_RNA) where: Base-Base interactions energy: -57.854 where: short stacking energy: -54.340 Base-Backbone interact. energy: -0.465 local terms energy: -86.549228 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: 2.758 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -141.615666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.615666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.615666 (E_RNA) where: Base-Base interactions energy: -49.941 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.195 local terms energy: -91.479273 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -138.033494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.033494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.033494 (E_RNA) where: Base-Base interactions energy: -56.106 where: short stacking energy: -52.125 Base-Backbone interact. energy: -0.650 local terms energy: -81.277452 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -467.947727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.947727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.947727 (E_RNA) where: Base-Base interactions energy: -306.175 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.791 local terms energy: -160.981907 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -459.528134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.528134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.528134 (E_RNA) where: Base-Base interactions energy: -319.117 where: short stacking energy: -138.060 Base-Backbone interact. energy: 0.282 local terms energy: -140.693217 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -21.352 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: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -457.767275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.767275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.767275 (E_RNA) where: Base-Base interactions energy: -311.551 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.155 local terms energy: -146.061025 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -444.547088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.547088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.547088 (E_RNA) where: Base-Base interactions energy: -294.369 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.369 local terms energy: -149.809807 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -437.166012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.166012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.166012 (E_RNA) where: Base-Base interactions energy: -306.311 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.034 local terms energy: -130.821248 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -39.011 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: 445 Temperature: 1.150000 Total energy: -427.572284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.572284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.572284 (E_RNA) where: Base-Base interactions energy: -290.954 where: short stacking energy: -123.277 Base-Backbone interact. energy: 0.130 local terms energy: -136.748279 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -392.240792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.240792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.240792 (E_RNA) where: Base-Base interactions energy: -267.584 where: short stacking energy: -117.144 Base-Backbone interact. energy: -0.106 local terms energy: -124.550697 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -32.296 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: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -159.567925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.567925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.567925 (E_RNA) where: Base-Base interactions energy: -75.273 where: short stacking energy: -54.642 Base-Backbone interact. energy: -0.214 local terms energy: -84.080924 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -149.365363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.365363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.365363 (E_RNA) where: Base-Base interactions energy: -58.575 where: short stacking energy: -56.746 Base-Backbone interact. energy: -1.357 local terms energy: -89.433363 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -131.840756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.840756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.840756 (E_RNA) where: Base-Base interactions energy: -53.009 where: short stacking energy: -48.614 Base-Backbone interact. energy: -0.818 local terms energy: -78.013917 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -468.991837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.991837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.991837 (E_RNA) where: Base-Base interactions energy: -316.936 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.720 local terms energy: -151.335185 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -41.135 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: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -478.380357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.380357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.380357 (E_RNA) where: Base-Base interactions energy: -315.059 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.338 local terms energy: -162.983430 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -453.680222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.680222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.680222 (E_RNA) where: Base-Base interactions energy: -309.666 where: short stacking energy: -143.159 Base-Backbone interact. energy: -1.716 local terms energy: -142.298362 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -42.177 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -449.323675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.323675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.323675 (E_RNA) where: Base-Base interactions energy: -310.982 where: short stacking energy: -141.173 Base-Backbone interact. energy: 0.065 local terms energy: -138.406246 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -443.707625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.707625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.707625 (E_RNA) where: Base-Base interactions energy: -299.275 where: short stacking energy: -139.885 Base-Backbone interact. energy: -0.437 local terms energy: -143.995668 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -44.509 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -433.980704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.980704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.980704 (E_RNA) where: Base-Base interactions energy: -305.218 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.233 local terms energy: -128.529827 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -15.576 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -404.013628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.013628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.013628 (E_RNA) where: Base-Base interactions energy: -279.745 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.394 local terms energy: -123.875323 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -33.604 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -181.328199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.328199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.328199 (E_RNA) where: Base-Base interactions energy: -80.958 where: short stacking energy: -64.847 Base-Backbone interact. energy: 1.728 local terms energy: -102.098101 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -127.100228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.100228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.100228 (E_RNA) where: Base-Base interactions energy: -45.812 where: short stacking energy: -45.812 Base-Backbone interact. energy: 2.273 local terms energy: -83.561067 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: 2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -134.688999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.688999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.688999 (E_RNA) where: Base-Base interactions energy: -42.607 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.011 local terms energy: -92.071468 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -479.466524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.466524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.466524 (E_RNA) where: Base-Base interactions energy: -315.379 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.049 local terms energy: -164.038245 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -468.126702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.126702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.126702 (E_RNA) where: Base-Base interactions energy: -317.889 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.293 local terms energy: -149.945002 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -448.929847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.929847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.929847 (E_RNA) where: Base-Base interactions energy: -297.611 where: short stacking energy: -138.071 Base-Backbone interact. energy: 0.012 local terms energy: -151.330309 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -439.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.677691 (E_RNA) where: Base-Base interactions energy: -310.414 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.137 local terms energy: -129.126201 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -41.591 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: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -431.870311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.870311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.870311 (E_RNA) where: Base-Base interactions energy: -292.144 where: short stacking energy: -124.231 Base-Backbone interact. energy: -0.244 local terms energy: -139.482342 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -38.782 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -417.929834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.929834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.929834 (E_RNA) where: Base-Base interactions energy: -286.377 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.469 local terms energy: -131.084127 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -393.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.934463 (E_RNA) where: Base-Base interactions energy: -268.799 where: short stacking energy: -117.136 Base-Backbone interact. energy: 0.585 local terms energy: -125.720857 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -31.049 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -192.749846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.749846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.749846 (E_RNA) where: Base-Base interactions energy: -93.204 where: short stacking energy: -41.947 Base-Backbone interact. energy: -0.045 local terms energy: -99.501051 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -157.658678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.658678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.658678 (E_RNA) where: Base-Base interactions energy: -64.659 where: short stacking energy: -59.244 Base-Backbone interact. energy: 0.552 local terms energy: -93.551439 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -10.335 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -137.564234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.564234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.564234 (E_RNA) where: Base-Base interactions energy: -46.415 where: short stacking energy: -33.284 Base-Backbone interact. energy: 1.129 local terms energy: -92.278649 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -487.375769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.375769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375769 (E_RNA) where: Base-Base interactions energy: -327.884 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.453 local terms energy: -159.039573 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.144 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: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -469.282670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.282670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.282670 (E_RNA) where: Base-Base interactions energy: -323.827 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.214 local terms energy: -145.241565 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -454.044303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.044303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.044303 (E_RNA) where: Base-Base interactions energy: -314.063 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.217 local terms energy: -139.764131 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -444.595425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.595425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.595425 (E_RNA) where: Base-Base interactions energy: -293.005 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.442 local terms energy: -151.148796 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -38.522 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -430.008004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.008004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.008004 (E_RNA) where: Base-Base interactions energy: -289.202 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.219 local terms energy: -140.586801 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -37.928 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -426.752157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.752157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.752157 (E_RNA) where: Base-Base interactions energy: -288.970 where: short stacking energy: -129.776 Base-Backbone interact. energy: -0.077 local terms energy: -137.704529 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -40.169 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -388.934770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.934770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.934770 (E_RNA) where: Base-Base interactions energy: -260.205 where: short stacking energy: -110.299 Base-Backbone interact. energy: -0.952 local terms energy: -127.777041 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -144.710304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.710304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.710304 (E_RNA) where: Base-Base interactions energy: -63.407 where: short stacking energy: -47.713 Base-Backbone interact. energy: 1.342 local terms energy: -82.645000 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -15.276 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: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -133.089336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.089336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.089336 (E_RNA) where: Base-Base interactions energy: -55.160 where: short stacking energy: -39.374 Base-Backbone interact. energy: -0.934 local terms energy: -76.994930 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: 0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -129.038411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.038411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.038411 (E_RNA) where: Base-Base interactions energy: -57.677 where: short stacking energy: -47.365 Base-Backbone interact. energy: -0.281 local terms energy: -71.080527 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -470.218559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.218559 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.562 local terms energy: -157.255865 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -472.000237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.000237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.000237 (E_RNA) where: Base-Base interactions energy: -320.969 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.002 local terms energy: -151.028799 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -461.353979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.353979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.353979 (E_RNA) where: Base-Base interactions energy: -308.678 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.025 local terms energy: -152.651501 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -442.868022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.868022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.868022 (E_RNA) where: Base-Base interactions energy: -294.601 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.121 local terms energy: -148.146147 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -454.006802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.006802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.006802 (E_RNA) where: Base-Base interactions energy: -313.715 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.005 local terms energy: -140.286796 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -16.333 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -423.311098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.311098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.311098 (E_RNA) where: Base-Base interactions energy: -283.223 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.067 local terms energy: -140.020993 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -381.147383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.147383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.147383 (E_RNA) where: Base-Base interactions energy: -271.898 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.511 local terms energy: -108.739016 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -160.379517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.379517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.379517 (E_RNA) where: Base-Base interactions energy: -87.118 where: short stacking energy: -58.816 Base-Backbone interact. energy: -0.525 local terms energy: -72.737074 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -134.935317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.935317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.935317 (E_RNA) where: Base-Base interactions energy: -39.133 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.693 local terms energy: -95.108916 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -3.643 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -125.375500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.375500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.375500 (E_RNA) where: Base-Base interactions energy: -43.273 where: short stacking energy: -36.960 Base-Backbone interact. energy: -0.724 local terms energy: -81.378796 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -482.792113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.792113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.792113 (E_RNA) where: Base-Base interactions energy: -318.278 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.344 local terms energy: -164.170615 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -474.295241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.295241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.295241 (E_RNA) where: Base-Base interactions energy: -319.871 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.020 local terms energy: -154.404020 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.326 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -461.571772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.571772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.571772 (E_RNA) where: Base-Base interactions energy: -314.346 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.018 local terms energy: -147.208390 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -448.040363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.040363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.040363 (E_RNA) where: Base-Base interactions energy: -305.802 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.062 local terms energy: -142.176248 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -457.036265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.036265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.036265 (E_RNA) where: Base-Base interactions energy: -314.620 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.593 local terms energy: -141.822775 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -434.053587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.053587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.053587 (E_RNA) where: Base-Base interactions energy: -290.494 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.017 local terms energy: -143.542187 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -388.921070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.921070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.921070 (E_RNA) where: Base-Base interactions energy: -253.771 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.272 local terms energy: -134.878358 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -34.893 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: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -158.505156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.505156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.505156 (E_RNA) where: Base-Base interactions energy: -65.758 where: short stacking energy: -48.824 Base-Backbone interact. energy: 0.674 local terms energy: -93.421907 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -5.983 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -144.399215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.399215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.399215 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -47.550 Base-Backbone interact. energy: 0.922 local terms energy: -97.189470 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -129.134926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.134926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.134926 (E_RNA) where: Base-Base interactions energy: -40.617 where: short stacking energy: -36.243 Base-Backbone interact. energy: -0.386 local terms energy: -88.132472 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -478.726982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.726982 (E_RNA) where: Base-Base interactions energy: -322.756 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.059 local terms energy: -155.911261 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.560 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -467.717457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.717457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.717457 (E_RNA) where: Base-Base interactions energy: -315.288 where: short stacking energy: -149.543 Base-Backbone interact. energy: 0.829 local terms energy: -153.258809 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -461.340648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.340648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.340648 (E_RNA) where: Base-Base interactions energy: -317.962 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.723 local terms energy: -142.655125 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -455.266073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.266073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.266073 (E_RNA) where: Base-Base interactions energy: -305.629 where: short stacking energy: -139.403 Base-Backbone interact. energy: -0.289 local terms energy: -149.347740 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -40.928 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: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -450.065816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.065816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.065816 (E_RNA) where: Base-Base interactions energy: -296.407 where: short stacking energy: -133.567 Base-Backbone interact. energy: 0.082 local terms energy: -153.741054 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -418.377019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.377019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.377019 (E_RNA) where: Base-Base interactions energy: -287.653 where: short stacking energy: -124.655 Base-Backbone interact. energy: -0.357 local terms energy: -130.367155 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -367.265690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.265690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.265690 (E_RNA) where: Base-Base interactions energy: -249.895 where: short stacking energy: -114.918 Base-Backbone interact. energy: -0.039 local terms energy: -117.331686 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -28.650 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -147.302751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.302751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.302751 (E_RNA) where: Base-Base interactions energy: -45.281 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.187 local terms energy: -101.834389 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -151.806293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.806293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.806293 (E_RNA) where: Base-Base interactions energy: -49.236 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.553 local terms energy: -102.017234 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -131.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.432520 (E_RNA) where: Base-Base interactions energy: -63.451 where: short stacking energy: -50.151 Base-Backbone interact. energy: 0.137 local terms energy: -68.118156 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -484.547581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.547581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.547581 (E_RNA) where: Base-Base interactions energy: -322.182 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.001 local terms energy: -162.364707 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -463.781392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.781392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781392 (E_RNA) where: Base-Base interactions energy: -302.262 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.004 local terms energy: -161.515760 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -462.593475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.593475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.593475 (E_RNA) where: Base-Base interactions energy: -317.758 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.094 local terms energy: -144.741264 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -452.319321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.319321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.319321 (E_RNA) where: Base-Base interactions energy: -306.552 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.085 local terms energy: -145.682342 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -44.523 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -421.682312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.682312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.682312 (E_RNA) where: Base-Base interactions energy: -289.762 where: short stacking energy: -120.720 Base-Backbone interact. energy: 0.458 local terms energy: -132.378263 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -422.751923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.751923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.751923 (E_RNA) where: Base-Base interactions energy: -287.663 where: short stacking energy: -127.531 Base-Backbone interact. energy: 0.059 local terms energy: -135.148509 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -42.153 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -410.282480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.282480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.282480 (E_RNA) where: Base-Base interactions energy: -276.141 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.084 local terms energy: -134.058054 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -150.549218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.549218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.549218 (E_RNA) where: Base-Base interactions energy: -47.121 where: short stacking energy: -45.824 Base-Backbone interact. energy: 1.561 local terms energy: -104.988695 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -137.885768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.885768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.885768 (E_RNA) where: Base-Base interactions energy: -53.095 where: short stacking energy: -49.531 Base-Backbone interact. energy: 0.008 local terms energy: -84.799512 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: 2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -138.129716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.129716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.129716 (E_RNA) where: Base-Base interactions energy: -48.478 where: short stacking energy: -48.778 Base-Backbone interact. energy: -0.373 local terms energy: -89.278005 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -480.071026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.071026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.071026 (E_RNA) where: Base-Base interactions energy: -320.764 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.250 local terms energy: -159.057472 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -471.628718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.628718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.628718 (E_RNA) where: Base-Base interactions energy: -321.648 where: short stacking energy: -148.767 Base-Backbone interact. energy: 0.598 local terms energy: -150.578261 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -470.290284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.290284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.290284 (E_RNA) where: Base-Base interactions energy: -318.471 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.082 local terms energy: -151.736867 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -441.188024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.188024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.188024 (E_RNA) where: Base-Base interactions energy: -305.580 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.857 local terms energy: -134.750231 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -41.193 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -410.581084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.581084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.581084 (E_RNA) where: Base-Base interactions energy: -285.936 where: short stacking energy: -102.776 Base-Backbone interact. energy: -0.029 local terms energy: -124.616543 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -434.491902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.491902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.491902 (E_RNA) where: Base-Base interactions energy: -298.051 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.733 local terms energy: -135.707502 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -23.765 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: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -394.754926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.754926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.754926 (E_RNA) where: Base-Base interactions energy: -272.935 where: short stacking energy: -122.398 Base-Backbone interact. energy: -0.221 local terms energy: -121.598481 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -16.732 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -144.409943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.409943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.409943 (E_RNA) where: Base-Base interactions energy: -47.816 where: short stacking energy: -47.802 Base-Backbone interact. energy: -0.052 local terms energy: -96.542148 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -138.322815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.322815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.322815 (E_RNA) where: Base-Base interactions energy: -61.906 where: short stacking energy: -40.667 Base-Backbone interact. energy: -1.870 local terms energy: -74.546986 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: 3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -136.373705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.373705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.373705 (E_RNA) where: Base-Base interactions energy: -61.212 where: short stacking energy: -38.854 Base-Backbone interact. energy: -0.954 local terms energy: -74.207858 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: 2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -475.602397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.602397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.602397 (E_RNA) where: Base-Base interactions energy: -319.751 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.009 local terms energy: -155.842490 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -471.412447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.412447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412447 (E_RNA) where: Base-Base interactions energy: -313.485 where: short stacking energy: -142.079 Base-Backbone interact. energy: -1.662 local terms energy: -156.266016 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -456.015454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.015454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.015454 (E_RNA) where: Base-Base interactions energy: -311.446 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.786 local terms energy: -143.783955 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -36.719 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -455.728347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.728347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.728347 (E_RNA) where: Base-Base interactions energy: -302.114 where: short stacking energy: -138.526 Base-Backbone interact. energy: -0.006 local terms energy: -153.608417 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -42.474 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -438.310600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.310600 (E_RNA) where: Base-Base interactions energy: -292.782 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.008 local terms energy: -145.521058 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -41.254 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: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -409.128592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.128592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.128592 (E_RNA) where: Base-Base interactions energy: -280.576 where: short stacking energy: -108.460 Base-Backbone interact. energy: 0.928 local terms energy: -129.480105 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -403.079921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.079921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.079921 (E_RNA) where: Base-Base interactions energy: -273.937 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.126 local terms energy: -129.016691 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -157.162816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.162816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.162816 (E_RNA) where: Base-Base interactions energy: -61.879 where: short stacking energy: -58.556 Base-Backbone interact. energy: -0.107 local terms energy: -95.177006 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -130.112688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.112688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.112688 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -44.518 Base-Backbone interact. energy: 0.101 local terms energy: -85.895562 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -10.539 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -128.189776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.189776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.189776 (E_RNA) where: Base-Base interactions energy: -53.902 where: short stacking energy: -41.828 Base-Backbone interact. energy: -1.638 local terms energy: -72.649394 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -478.232074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.232074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.232074 (E_RNA) where: Base-Base interactions energy: -324.787 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.720 local terms energy: -152.724579 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -472.113295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.113295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.113295 (E_RNA) where: Base-Base interactions energy: -318.998 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.023 local terms energy: -153.092008 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.568 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -455.570231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.570231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.570231 (E_RNA) where: Base-Base interactions energy: -303.659 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.666 local terms energy: -151.245239 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -39.350 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -444.944381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.944381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.944381 (E_RNA) where: Base-Base interactions energy: -300.515 where: short stacking energy: -134.846 Base-Backbone interact. energy: -0.139 local terms energy: -144.290742 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -451.292838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.292838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.292838 (E_RNA) where: Base-Base interactions energy: -302.550 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.938 local terms energy: -147.804652 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.204 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -424.908848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.908848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.908848 (E_RNA) where: Base-Base interactions energy: -286.716 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.120 local terms energy: -138.072742 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -403.152268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.152268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.152268 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -127.057 Base-Backbone interact. energy: 0.478 local terms energy: -120.661264 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -146.078710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.078710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.078710 (E_RNA) where: Base-Base interactions energy: -73.267 where: short stacking energy: -43.841 Base-Backbone interact. energy: -1.214 local terms energy: -71.597105 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -1.467 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -138.051984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.051984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.051984 (E_RNA) where: Base-Base interactions energy: -51.351 where: short stacking energy: -26.305 Base-Backbone interact. energy: -0.821 local terms energy: -85.880493 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: 9.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -151.509252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.509252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.509252 (E_RNA) where: Base-Base interactions energy: -63.277 where: short stacking energy: -61.642 Base-Backbone interact. energy: -0.093 local terms energy: -88.139103 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -3.591 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -488.433645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.433645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.433645 (E_RNA) where: Base-Base interactions energy: -319.631 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.284 local terms energy: -168.519326 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -45.070 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -461.549743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.549743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.549743 (E_RNA) where: Base-Base interactions energy: -307.066 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.374 local terms energy: -154.109827 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -452.710022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.710022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710022 (E_RNA) where: Base-Base interactions energy: -302.432 where: short stacking energy: -125.692 Base-Backbone interact. energy: -1.382 local terms energy: -148.896082 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -463.314545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.314545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.314545 (E_RNA) where: Base-Base interactions energy: -317.209 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.474 local terms energy: -145.631045 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -431.741449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.741449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.741449 (E_RNA) where: Base-Base interactions energy: -292.029 where: short stacking energy: -126.266 Base-Backbone interact. energy: 3.029 local terms energy: -142.741264 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -34.127 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -413.439972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.439972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.439972 (E_RNA) where: Base-Base interactions energy: -282.320 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.150 local terms energy: -130.969493 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -423.170616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.170616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.170616 (E_RNA) where: Base-Base interactions energy: -288.498 where: short stacking energy: -126.192 Base-Backbone interact. energy: -0.156 local terms energy: -134.517280 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.409 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -147.832697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.832697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.832697 (E_RNA) where: Base-Base interactions energy: -54.522 where: short stacking energy: -38.902 Base-Backbone interact. energy: 1.961 local terms energy: -95.271819 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -4.707 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -133.467782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.467782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.467782 (E_RNA) where: Base-Base interactions energy: -50.404 where: short stacking energy: -33.874 Base-Backbone interact. energy: 0.612 local terms energy: -83.674997 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -148.419779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.419779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.419779 (E_RNA) where: Base-Base interactions energy: -64.411 where: short stacking energy: -47.284 Base-Backbone interact. energy: -0.470 local terms energy: -83.538302 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -479.548010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.548010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.548010 (E_RNA) where: Base-Base interactions energy: -324.776 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.015 local terms energy: -154.756431 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -468.132179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.132179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.132179 (E_RNA) where: Base-Base interactions energy: -324.286 where: short stacking energy: -134.930 Base-Backbone interact. energy: -1.268 local terms energy: -142.577902 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -477.916678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.916678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.916678 (E_RNA) where: Base-Base interactions energy: -313.604 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.513 local terms energy: -163.799819 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -19.680 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: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -450.322158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.322158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.322158 (E_RNA) where: Base-Base interactions energy: -297.816 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.114 local terms energy: -152.391980 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -42.435 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -431.380997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.380997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.380997 (E_RNA) where: Base-Base interactions energy: -281.826 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.326 local terms energy: -149.228883 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -421.410743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.410743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.410743 (E_RNA) where: Base-Base interactions energy: -299.715 where: short stacking energy: -108.754 Base-Backbone interact. energy: -0.798 local terms energy: -120.897891 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -424.052267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.052267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.052267 (E_RNA) where: Base-Base interactions energy: -292.429 where: short stacking energy: -121.190 Base-Backbone interact. energy: -0.282 local terms energy: -131.341431 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.188 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -139.586998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.586998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.586998 (E_RNA) where: Base-Base interactions energy: -55.186 where: short stacking energy: -53.644 Base-Backbone interact. energy: -0.349 local terms energy: -84.052068 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -137.921402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.921402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.921402 (E_RNA) where: Base-Base interactions energy: -64.419 where: short stacking energy: -42.785 Base-Backbone interact. energy: 0.044 local terms energy: -73.546736 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -5.833 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: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -142.221807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.221807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.221807 (E_RNA) where: Base-Base interactions energy: -48.730 where: short stacking energy: -47.378 Base-Backbone interact. energy: -1.341 local terms energy: -92.151048 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -486.291343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.291343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.291343 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.251 local terms energy: -149.717950 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -41.416 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: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -478.641938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.641938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.641938 (E_RNA) where: Base-Base interactions energy: -315.525 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.067 local terms energy: -163.050231 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -454.631564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.631564 (E_RNA) where: Base-Base interactions energy: -306.537 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.677 local terms energy: -147.418147 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -38.761 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -449.253238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.253238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253238 (E_RNA) where: Base-Base interactions energy: -305.319 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.445 local terms energy: -143.489416 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -433.663030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.663030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.663030 (E_RNA) where: Base-Base interactions energy: -296.846 where: short stacking energy: -131.040 Base-Backbone interact. energy: -0.326 local terms energy: -136.490697 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -434.555193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.555193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.555193 (E_RNA) where: Base-Base interactions energy: -294.150 where: short stacking energy: -136.122 Base-Backbone interact. energy: 0.074 local terms energy: -140.479555 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -407.711395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.711395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.711395 (E_RNA) where: Base-Base interactions energy: -278.693 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.005 local terms energy: -129.013411 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -153.274113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.274113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.274113 (E_RNA) where: Base-Base interactions energy: -68.270 where: short stacking energy: -45.969 Base-Backbone interact. energy: 0.547 local terms energy: -85.550922 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: 2.466 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -150.116288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.116288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.116288 (E_RNA) where: Base-Base interactions energy: -53.012 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.061 local terms energy: -97.043912 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -117.536889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.536889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.536889 (E_RNA) where: Base-Base interactions energy: -39.098 where: short stacking energy: -34.349 Base-Backbone interact. energy: -0.414 local terms energy: -78.024194 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: 6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -488.587996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.587996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.587996 (E_RNA) where: Base-Base interactions energy: -334.909 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.116 local terms energy: -153.563252 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -482.344856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.344856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.344856 (E_RNA) where: Base-Base interactions energy: -316.967 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.124 local terms energy: -165.254426 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -459.587066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.587066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.587066 (E_RNA) where: Base-Base interactions energy: -305.848 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.014 local terms energy: -153.725533 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -40.937 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -449.730121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.730121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.730121 (E_RNA) where: Base-Base interactions energy: -308.360 where: short stacking energy: -131.826 Base-Backbone interact. energy: -1.118 local terms energy: -140.251524 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -451.379019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.379019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.379019 (E_RNA) where: Base-Base interactions energy: -314.645 where: short stacking energy: -138.988 Base-Backbone interact. energy: -1.529 local terms energy: -135.205142 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -429.523189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.523189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.523189 (E_RNA) where: Base-Base interactions energy: -295.013 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.640 local terms energy: -133.870128 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -416.792985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.792985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.792985 (E_RNA) where: Base-Base interactions energy: -271.678 where: short stacking energy: -120.891 Base-Backbone interact. energy: 2.768 local terms energy: -147.882412 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -185.012644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.012644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.012644 (E_RNA) where: Base-Base interactions energy: -83.507 where: short stacking energy: -51.423 Base-Backbone interact. energy: -0.640 local terms energy: -100.865043 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -152.742846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.742846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.742846 (E_RNA) where: Base-Base interactions energy: -67.552 where: short stacking energy: -57.750 Base-Backbone interact. energy: 0.243 local terms energy: -85.434648 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -142.393658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.393658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.393658 (E_RNA) where: Base-Base interactions energy: -50.024 where: short stacking energy: -33.793 Base-Backbone interact. energy: -0.266 local terms energy: -92.103887 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: 1.923 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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -490.641585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.641585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.641585 (E_RNA) where: Base-Base interactions energy: -338.713 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.794 local terms energy: -151.134304 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.740 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -467.717836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.717836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.717836 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.159 local terms energy: -155.969830 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -467.192697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.192697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.192697 (E_RNA) where: Base-Base interactions energy: -318.650 where: short stacking energy: -135.222 Base-Backbone interact. energy: -0.598 local terms energy: -147.943853 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -434.078063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.078063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.078063 (E_RNA) where: Base-Base interactions energy: -293.357 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.070 local terms energy: -140.651171 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.507 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: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -444.869031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.869031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.869031 (E_RNA) where: Base-Base interactions energy: -302.335 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.005 local terms energy: -142.528960 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -433.126394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.126394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.126394 (E_RNA) where: Base-Base interactions energy: -297.005 where: short stacking energy: -136.894 Base-Backbone interact. energy: -0.054 local terms energy: -136.067100 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -416.887126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.887126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.887126 (E_RNA) where: Base-Base interactions energy: -288.750 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.152 local terms energy: -127.985185 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -39.382 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -173.316487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.316487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.316487 (E_RNA) where: Base-Base interactions energy: -90.419 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.732 local terms energy: -82.165661 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -3.883 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: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -162.016672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.016672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.016672 (E_RNA) where: Base-Base interactions energy: -72.934 where: short stacking energy: -62.667 Base-Backbone interact. energy: -1.520 local terms energy: -87.561984 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -136.034315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.034315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.034315 (E_RNA) where: Base-Base interactions energy: -54.449 where: short stacking energy: -41.665 Base-Backbone interact. energy: -0.525 local terms energy: -81.060351 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -15.590 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: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -489.155224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.155224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.155224 (E_RNA) where: Base-Base interactions energy: -331.435 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.598 local terms energy: -157.122887 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -468.032881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.032881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032881 (E_RNA) where: Base-Base interactions energy: -317.532 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.221 local terms energy: -150.279992 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -466.480405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.480405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.480405 (E_RNA) where: Base-Base interactions energy: -315.068 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.184 local terms energy: -151.228599 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -455.841789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.841789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.841789 (E_RNA) where: Base-Base interactions energy: -311.739 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.063 local terms energy: -144.039430 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -42.004 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -442.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.500040 (E_RNA) where: Base-Base interactions energy: -298.892 where: short stacking energy: -136.884 Base-Backbone interact. energy: -0.007 local terms energy: -143.601725 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -18.122 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -438.459843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.459843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459843 (E_RNA) where: Base-Base interactions energy: -300.276 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.099 local terms energy: -138.085535 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -418.115706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.115706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.115706 (E_RNA) where: Base-Base interactions energy: -284.999 where: short stacking energy: -130.387 Base-Backbone interact. energy: 0.501 local terms energy: -133.617528 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -155.089551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.089551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.089551 (E_RNA) where: Base-Base interactions energy: -57.916 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.401 local terms energy: -96.772273 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -138.340481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.340481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.340481 (E_RNA) where: Base-Base interactions energy: -63.173 where: short stacking energy: -35.916 Base-Backbone interact. energy: 0.166 local terms energy: -75.333604 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -1.598 tors. eta vs tors. theta energy: -0.942 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -198.641519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.641519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.641519 (E_RNA) where: Base-Base interactions energy: -111.366 where: short stacking energy: -53.326 Base-Backbone interact. energy: -0.277 local terms energy: -86.999051 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -8.705 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -484.305732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.305732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.305732 (E_RNA) where: Base-Base interactions energy: -314.235 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.024 local terms energy: -170.046652 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -47.736 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -478.680924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.680924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.680924 (E_RNA) where: Base-Base interactions energy: -324.543 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.573 local terms energy: -153.565163 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.598 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: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -466.935605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.935605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.935605 (E_RNA) where: Base-Base interactions energy: -310.902 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.129 local terms energy: -155.904863 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -465.416050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.416050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.416050 (E_RNA) where: Base-Base interactions energy: -316.388 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.065 local terms energy: -148.963817 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.509 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -434.015001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.015001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.015001 (E_RNA) where: Base-Base interactions energy: -299.567 where: short stacking energy: -127.803 Base-Backbone interact. energy: 0.230 local terms energy: -134.678053 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -34.631 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -437.754845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.754845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.754845 (E_RNA) where: Base-Base interactions energy: -288.358 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.435 local terms energy: -148.962504 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -423.198950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.198950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.198950 (E_RNA) where: Base-Base interactions energy: -291.722 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.910 local terms energy: -130.566804 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -159.719902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.719902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.719902 (E_RNA) where: Base-Base interactions energy: -70.552 where: short stacking energy: -54.008 Base-Backbone interact. energy: 0.876 local terms energy: -90.043865 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -195.591762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.591762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.591762 (E_RNA) where: Base-Base interactions energy: -94.861 where: short stacking energy: -53.430 Base-Backbone interact. energy: -1.980 local terms energy: -98.751220 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -133.082694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.082694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.082694 (E_RNA) where: Base-Base interactions energy: -39.745 where: short stacking energy: -39.128 Base-Backbone interact. energy: 0.214 local terms energy: -93.551398 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -481.264190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.264190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.264190 (E_RNA) where: Base-Base interactions energy: -318.778 where: short stacking energy: -147.008 Base-Backbone interact. energy: 0.253 local terms energy: -162.738799 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.014 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -484.899669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.899669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.899669 (E_RNA) where: Base-Base interactions energy: -334.382 where: short stacking energy: -133.561 Base-Backbone interact. energy: 0.508 local terms energy: -151.025824 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.683 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -466.461560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.461560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.461560 (E_RNA) where: Base-Base interactions energy: -310.229 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.008 local terms energy: -156.224634 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -447.923488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.923488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.923488 (E_RNA) where: Base-Base interactions energy: -297.446 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.638 local terms energy: -149.839236 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -41.448 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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -444.170544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.170544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.170544 (E_RNA) where: Base-Base interactions energy: -295.467 where: short stacking energy: -136.058 Base-Backbone interact. energy: -0.238 local terms energy: -148.464962 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -42.258 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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -416.628944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.628944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.628944 (E_RNA) where: Base-Base interactions energy: -283.422 where: short stacking energy: -127.939 Base-Backbone interact. energy: -0.156 local terms energy: -133.051576 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -35.111 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: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -427.773878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.773878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.773878 (E_RNA) where: Base-Base interactions energy: -300.339 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.103 local terms energy: -127.331227 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -201.736530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.736530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.736530 (E_RNA) where: Base-Base interactions energy: -108.791 where: short stacking energy: -66.686 Base-Backbone interact. energy: 0.052 local terms energy: -92.998009 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -7.655 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: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -211.098440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.098440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.098440 (E_RNA) where: Base-Base interactions energy: -119.195 where: short stacking energy: -62.352 Base-Backbone interact. energy: -0.570 local terms energy: -91.334275 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -139.190355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.190355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.190355 (E_RNA) where: Base-Base interactions energy: -48.904 where: short stacking energy: -46.998 Base-Backbone interact. energy: -0.188 local terms energy: -90.098112 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -488.307636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.307636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.307636 (E_RNA) where: Base-Base interactions energy: -331.447 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.979 local terms energy: -155.881545 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -472.149026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.149026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.149026 (E_RNA) where: Base-Base interactions energy: -312.862 where: short stacking energy: -144.682 Base-Backbone interact. energy: 1.449 local terms energy: -160.736259 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -479.077936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.077936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.077936 (E_RNA) where: Base-Base interactions energy: -320.370 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.421 local terms energy: -158.287410 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -448.007066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.007066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.007066 (E_RNA) where: Base-Base interactions energy: -303.277 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.011 local terms energy: -144.718696 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.138 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: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -447.213089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.213089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.213089 (E_RNA) where: Base-Base interactions energy: -302.685 where: short stacking energy: -147.162 Base-Backbone interact. energy: 0.964 local terms energy: -145.492461 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -414.145056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.145056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.145056 (E_RNA) where: Base-Base interactions energy: -277.206 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.192 local terms energy: -136.747441 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -427.518395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.518395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.518395 (E_RNA) where: Base-Base interactions energy: -291.078 where: short stacking energy: -129.714 Base-Backbone interact. energy: -0.082 local terms energy: -136.358375 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -38.382 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -213.976304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.976304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.976304 (E_RNA) where: Base-Base interactions energy: -102.676 where: short stacking energy: -70.288 Base-Backbone interact. energy: -0.207 local terms energy: -111.093438 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -10.467 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -157.071635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.071635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.071635 (E_RNA) where: Base-Base interactions energy: -76.177 where: short stacking energy: -41.290 Base-Backbone interact. energy: -2.007 local terms energy: -78.887719 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -185.031940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.031940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.031940 (E_RNA) where: Base-Base interactions energy: -88.015 where: short stacking energy: -61.114 Base-Backbone interact. energy: 0.591 local terms energy: -97.607956 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -490.568887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.568887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.568887 (E_RNA) where: Base-Base interactions energy: -345.382 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.002 local terms energy: -145.185136 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -23.479 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: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -454.207956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.207956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.207956 (E_RNA) where: Base-Base interactions energy: -302.267 where: short stacking energy: -135.459 Base-Backbone interact. energy: 2.424 local terms energy: -154.365020 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -453.913008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.913008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.913008 (E_RNA) where: Base-Base interactions energy: -307.382 where: short stacking energy: -138.841 Base-Backbone interact. energy: -0.024 local terms energy: -146.507205 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -40.602 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: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -441.744200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.744200 (E_RNA) where: Base-Base interactions energy: -295.580 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.440 local terms energy: -145.724282 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -443.496529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.496529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.496529 (E_RNA) where: Base-Base interactions energy: -305.537 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.096 local terms energy: -137.863159 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -40.567 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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -421.738400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.738400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.738400 (E_RNA) where: Base-Base interactions energy: -292.633 where: short stacking energy: -129.060 Base-Backbone interact. energy: -0.779 local terms energy: -128.326545 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -12.576 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -426.570629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.570629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.570629 (E_RNA) where: Base-Base interactions energy: -287.225 where: short stacking energy: -117.435 Base-Backbone interact. energy: -0.523 local terms energy: -138.823317 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -215.902478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.902478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.902478 (E_RNA) where: Base-Base interactions energy: -101.131 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.392 local terms energy: -114.379227 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -131.221058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.221058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.221058 (E_RNA) where: Base-Base interactions energy: -57.672 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.370 local terms energy: -73.179440 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: 5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -133.881984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.881984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.881984 (E_RNA) where: Base-Base interactions energy: -47.404 where: short stacking energy: -39.056 Base-Backbone interact. energy: -0.354 local terms energy: -86.123802 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -21.876 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: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -477.272026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.272026 (E_RNA) where: Base-Base interactions energy: -337.178 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.485 local terms energy: -139.608998 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -467.631141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.631141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.631141 (E_RNA) where: Base-Base interactions energy: -313.760 where: short stacking energy: -133.314 Base-Backbone interact. energy: -0.226 local terms energy: -153.645191 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -439.594295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.594295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.594295 (E_RNA) where: Base-Base interactions energy: -295.465 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.009 local terms energy: -144.120326 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -445.500242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.500242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.500242 (E_RNA) where: Base-Base interactions energy: -300.489 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.253 local terms energy: -144.758482 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -429.145067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.145067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.145067 (E_RNA) where: Base-Base interactions energy: -299.599 where: short stacking energy: -128.428 Base-Backbone interact. energy: -0.294 local terms energy: -129.251670 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -447.917431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.917431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.917431 (E_RNA) where: Base-Base interactions energy: -307.080 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.023 local terms energy: -140.814577 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -42.596 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -417.816891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.816891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.816891 (E_RNA) where: Base-Base interactions energy: -289.361 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.806 local terms energy: -127.649804 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.315 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -218.795180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.795180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.795180 (E_RNA) where: Base-Base interactions energy: -127.762 where: short stacking energy: -58.571 Base-Backbone interact. energy: -0.624 local terms energy: -90.408589 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -9.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -177.596234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.596234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.596234 (E_RNA) where: Base-Base interactions energy: -93.383 where: short stacking energy: -44.160 Base-Backbone interact. energy: 1.000 local terms energy: -85.213297 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -3.112 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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -142.725575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.725575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.725575 (E_RNA) where: Base-Base interactions energy: -55.147 where: short stacking energy: -43.857 Base-Backbone interact. energy: -0.922 local terms energy: -86.656732 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -490.195895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.195895 (E_RNA) where: Base-Base interactions energy: -333.470 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.298 local terms energy: -156.428036 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -472.220952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.220952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.220952 (E_RNA) where: Base-Base interactions energy: -311.444 where: short stacking energy: -145.895 Base-Backbone interact. energy: -1.178 local terms energy: -159.598478 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.240 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: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -462.724142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.724142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.724142 (E_RNA) where: Base-Base interactions energy: -317.568 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.004 local terms energy: -145.151692 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -42.467 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -443.579764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.579764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.579764 (E_RNA) where: Base-Base interactions energy: -298.109 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.014 local terms energy: -145.457354 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -42.486 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -433.980555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.980555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.980555 (E_RNA) where: Base-Base interactions energy: -293.300 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.239 local terms energy: -140.441356 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.129 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -417.669976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.669976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.669976 (E_RNA) where: Base-Base interactions energy: -289.913 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.187 local terms energy: -127.570814 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.548 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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -418.996227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.996227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.996227 (E_RNA) where: Base-Base interactions energy: -289.739 where: short stacking energy: -132.709 Base-Backbone interact. energy: 0.522 local terms energy: -129.779442 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -227.950407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.950407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.950407 (E_RNA) where: Base-Base interactions energy: -124.667 where: short stacking energy: -77.427 Base-Backbone interact. energy: 0.174 local terms energy: -103.457602 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -192.282873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.282873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.282873 (E_RNA) where: Base-Base interactions energy: -108.175 where: short stacking energy: -56.047 Base-Backbone interact. energy: -1.822 local terms energy: -82.285323 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -2.738 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -149.835028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.835028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.835028 (E_RNA) where: Base-Base interactions energy: -53.922 where: short stacking energy: -46.265 Base-Backbone interact. energy: -0.428 local terms energy: -95.485407 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -488.385223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.385223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.385223 (E_RNA) where: Base-Base interactions energy: -345.533 where: short stacking energy: -143.405 Base-Backbone interact. energy: 2.934 local terms energy: -145.785940 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.864 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -478.026322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.026322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.026322 (E_RNA) where: Base-Base interactions energy: -318.913 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.579 local terms energy: -158.533334 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.637 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -457.415328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.415328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.415328 (E_RNA) where: Base-Base interactions energy: -303.505 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.029 local terms energy: -153.882147 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -440.493300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.493300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.493300 (E_RNA) where: Base-Base interactions energy: -301.093 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.133 local terms energy: -139.267340 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -448.385867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.385867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.385867 (E_RNA) where: Base-Base interactions energy: -311.487 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.594 local terms energy: -136.304883 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -415.740816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.740816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.740816 (E_RNA) where: Base-Base interactions energy: -282.059 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.127 local terms energy: -133.553961 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -401.865938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.865938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.865938 (E_RNA) where: Base-Base interactions energy: -275.979 where: short stacking energy: -119.406 Base-Backbone interact. energy: 0.610 local terms energy: -126.496819 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -34.720 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -219.851305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.851305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.851305 (E_RNA) where: Base-Base interactions energy: -125.434 where: short stacking energy: -57.271 Base-Backbone interact. energy: -0.322 local terms energy: -94.095311 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -170.280123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.280123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.280123 (E_RNA) where: Base-Base interactions energy: -77.226 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.483 local terms energy: -92.571136 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -20.538 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: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -195.053642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.053642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.053642 (E_RNA) where: Base-Base interactions energy: -109.013 where: short stacking energy: -58.233 Base-Backbone interact. energy: 0.932 local terms energy: -86.972445 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -489.089411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.089411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.089411 (E_RNA) where: Base-Base interactions energy: -338.074 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.542 local terms energy: -150.473262 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -43.129 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: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -470.087042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.087042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.087042 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.018 local terms energy: -157.226656 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.804 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -457.051628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.051628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.051628 (E_RNA) where: Base-Base interactions energy: -316.619 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.043 local terms energy: -140.390244 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -446.134429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.134429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.134429 (E_RNA) where: Base-Base interactions energy: -301.342 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.366 local terms energy: -144.426894 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -437.268991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.268991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.268991 (E_RNA) where: Base-Base interactions energy: -302.193 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.135 local terms energy: -134.940440 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.400 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -443.459456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.459456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.459456 (E_RNA) where: Base-Base interactions energy: -308.381 where: short stacking energy: -122.026 Base-Backbone interact. energy: 0.463 local terms energy: -135.541335 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -37.928 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -408.164718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.164718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.164718 (E_RNA) where: Base-Base interactions energy: -278.409 where: short stacking energy: -124.422 Base-Backbone interact. energy: -1.083 local terms energy: -128.672916 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -217.398377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.398377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.398377 (E_RNA) where: Base-Base interactions energy: -114.064 where: short stacking energy: -72.494 Base-Backbone interact. energy: -0.372 local terms energy: -102.962145 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -154.887001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.887001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.887001 (E_RNA) where: Base-Base interactions energy: -67.808 where: short stacking energy: -34.311 Base-Backbone interact. energy: -1.099 local terms energy: -85.980009 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -178.134266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.134266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.134266 (E_RNA) where: Base-Base interactions energy: -95.055 where: short stacking energy: -57.216 Base-Backbone interact. energy: 0.424 local terms energy: -83.503507 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -9.242 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: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -496.241688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.241688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.241688 (E_RNA) where: Base-Base interactions energy: -332.002 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.156 local terms energy: -164.083796 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.825 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -485.167597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.167597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.167597 (E_RNA) where: Base-Base interactions energy: -334.030 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.413 local terms energy: -150.724114 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -464.492431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.492431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.492431 (E_RNA) where: Base-Base interactions energy: -329.135 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.158 local terms energy: -135.199800 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -46.508 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: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -428.144627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.144627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.144627 (E_RNA) where: Base-Base interactions energy: -296.044 where: short stacking energy: -134.623 Base-Backbone interact. energy: -0.761 local terms energy: -131.339732 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -39.531 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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -431.768042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.768042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.768042 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -131.641 Base-Backbone interact. energy: -0.711 local terms energy: -131.404855 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -38.772 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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -433.814614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.814614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.814614 (E_RNA) where: Base-Base interactions energy: -282.865 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.597 local terms energy: -150.352576 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.352 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -441.212533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.212533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.212533 (E_RNA) where: Base-Base interactions energy: -293.641 where: short stacking energy: -132.653 Base-Backbone interact. energy: -0.763 local terms energy: -146.807750 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -197.288201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.288201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.288201 (E_RNA) where: Base-Base interactions energy: -102.611 where: short stacking energy: -56.988 Base-Backbone interact. energy: 0.382 local terms energy: -95.060016 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -156.502573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.502573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.502573 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -50.267 Base-Backbone interact. energy: -0.427 local terms energy: -105.559547 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -131.256657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.256657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.256657 (E_RNA) where: Base-Base interactions energy: -42.106 where: short stacking energy: -41.867 Base-Backbone interact. energy: -0.548 local terms energy: -88.603042 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: 0.949 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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -488.687080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.687080 (E_RNA) where: Base-Base interactions energy: -327.100 where: short stacking energy: -159.803 Base-Backbone interact. energy: 0.302 local terms energy: -161.888752 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -472.082054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.082054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.082054 (E_RNA) where: Base-Base interactions energy: -326.240 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.823 local terms energy: -145.018757 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -14.692 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: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -459.638389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.638389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.638389 (E_RNA) where: Base-Base interactions energy: -310.638 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.003 local terms energy: -148.997058 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -436.708119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.708119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.708119 (E_RNA) where: Base-Base interactions energy: -290.796 where: short stacking energy: -131.878 Base-Backbone interact. energy: -1.086 local terms energy: -144.826151 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -39.360 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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -412.125183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.125183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.125183 (E_RNA) where: Base-Base interactions energy: -271.276 where: short stacking energy: -123.295 Base-Backbone interact. energy: 0.026 local terms energy: -140.876103 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -439.574232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.574232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.574232 (E_RNA) where: Base-Base interactions energy: -306.644 where: short stacking energy: -130.659 Base-Backbone interact. energy: 0.200 local terms energy: -133.129912 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -433.523589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.523589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.523589 (E_RNA) where: Base-Base interactions energy: -285.810 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.164 local terms energy: -147.549682 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -39.818 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -151.465017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.465017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.465017 (E_RNA) where: Base-Base interactions energy: -56.916 where: short stacking energy: -46.109 Base-Backbone interact. energy: -0.698 local terms energy: -93.850986 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -8.509 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: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -150.437895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.437895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.437895 (E_RNA) where: Base-Base interactions energy: -57.564 where: short stacking energy: -57.925 Base-Backbone interact. energy: 0.147 local terms energy: -93.020447 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -133.022999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.022999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.022999 (E_RNA) where: Base-Base interactions energy: -37.597 where: short stacking energy: -36.760 Base-Backbone interact. energy: 2.425 local terms energy: -97.851724 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.106 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: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -498.995689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.995689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.995689 (E_RNA) where: Base-Base interactions energy: -339.137 where: short stacking energy: -146.186 Base-Backbone interact. energy: 0.303 local terms energy: -160.161077 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.947 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: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -474.844169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.844169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844169 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.175 local terms energy: -158.068739 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -433.089719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.089719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.089719 (E_RNA) where: Base-Base interactions energy: -293.664 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.018 local terms energy: -139.407865 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -40.275 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -452.295202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.295202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.295202 (E_RNA) where: Base-Base interactions energy: -296.066 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.583 local terms energy: -155.646698 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -43.668 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -433.407249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.407249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.407249 (E_RNA) where: Base-Base interactions energy: -299.529 where: short stacking energy: -132.929 Base-Backbone interact. energy: 0.848 local terms energy: -134.725772 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -36.210 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -433.718417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.718417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.718417 (E_RNA) where: Base-Base interactions energy: -291.382 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.203 local terms energy: -142.133356 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -409.383371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.383371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.383371 (E_RNA) where: Base-Base interactions energy: -280.895 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.066 local terms energy: -128.421899 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -30.117 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: 472 Temperature: 1.250000 Total energy: -146.649689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.649689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.649689 (E_RNA) where: Base-Base interactions energy: -61.419 where: short stacking energy: -43.552 Base-Backbone interact. energy: -0.188 local terms energy: -85.042236 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: 6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -131.991912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.991912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.991912 (E_RNA) where: Base-Base interactions energy: -39.165 where: short stacking energy: -32.641 Base-Backbone interact. energy: -1.190 local terms energy: -91.636939 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -23.940 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -180.356283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.356283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.356283 (E_RNA) where: Base-Base interactions energy: -95.975 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.415 local terms energy: -83.966056 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: 2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -479.995058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.995058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.995058 (E_RNA) where: Base-Base interactions energy: -329.577 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.210 local terms energy: -150.207270 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -42.346 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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -470.943990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.943990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.943990 (E_RNA) where: Base-Base interactions energy: -311.681 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.379 local terms energy: -158.883860 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -457.054483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.054483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.054483 (E_RNA) where: Base-Base interactions energy: -312.125 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.146 local terms energy: -144.782774 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -41.508 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -456.113147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.113147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.113147 (E_RNA) where: Base-Base interactions energy: -307.431 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.624 local terms energy: -148.057821 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -46.024 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -449.677142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.677142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.677142 (E_RNA) where: Base-Base interactions energy: -295.612 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.182 local terms energy: -153.883817 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -378.277331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.277331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.277331 (E_RNA) where: Base-Base interactions energy: -256.733 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.420 local terms energy: -121.124282 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -409.676235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.676235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.676235 (E_RNA) where: Base-Base interactions energy: -277.743 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.126 local terms energy: -131.807470 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -148.410881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.410881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.410881 (E_RNA) where: Base-Base interactions energy: -59.646 where: short stacking energy: -44.636 Base-Backbone interact. energy: 0.324 local terms energy: -89.088562 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -140.365141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.365141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.365141 (E_RNA) where: Base-Base interactions energy: -57.435 where: short stacking energy: -40.145 Base-Backbone interact. energy: -1.295 local terms energy: -81.635211 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -178.715422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.715422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.715422 (E_RNA) where: Base-Base interactions energy: -93.263 where: short stacking energy: -42.144 Base-Backbone interact. energy: -0.640 local terms energy: -84.812374 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -9.448 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: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -463.104055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.104055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.104055 (E_RNA) where: Base-Base interactions energy: -303.426 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.013 local terms energy: -159.664335 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.204 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: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -484.935531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.935531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.935531 (E_RNA) where: Base-Base interactions energy: -327.564 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.415 local terms energy: -156.956519 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -40.322 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: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -451.926516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.926516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.926516 (E_RNA) where: Base-Base interactions energy: -306.492 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.003 local terms energy: -145.432239 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -43.509 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -454.588915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.588915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.588915 (E_RNA) where: Base-Base interactions energy: -311.186 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.033 local terms energy: -143.370228 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -424.956971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.956971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.956971 (E_RNA) where: Base-Base interactions energy: -288.509 where: short stacking energy: -127.822 Base-Backbone interact. energy: -0.344 local terms energy: -136.103096 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -401.383805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.383805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.383805 (E_RNA) where: Base-Base interactions energy: -269.383 where: short stacking energy: -110.676 Base-Backbone interact. energy: -0.626 local terms energy: -131.375162 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -26.243 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: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -417.112704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.112704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.112704 (E_RNA) where: Base-Base interactions energy: -277.783 where: short stacking energy: -123.880 Base-Backbone interact. energy: -0.252 local terms energy: -139.078084 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -35.233 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: 474 Temperature: 1.250000 Total energy: -140.740192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.740192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.740192 (E_RNA) where: Base-Base interactions energy: -48.841 where: short stacking energy: -48.205 Base-Backbone interact. energy: -0.161 local terms energy: -91.738915 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: 0.026 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: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -206.187106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.187106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.187106 (E_RNA) where: Base-Base interactions energy: -106.004 where: short stacking energy: -54.137 Base-Backbone interact. energy: -0.676 local terms energy: -99.507513 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -5.964 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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -138.206936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.206936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.206936 (E_RNA) where: Base-Base interactions energy: -54.957 where: short stacking energy: -44.960 Base-Backbone interact. energy: -1.255 local terms energy: -81.994854 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -4.344 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -479.924325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.924325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.924325 (E_RNA) where: Base-Base interactions energy: -328.432 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.039 local terms energy: -151.453942 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -487.545037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.545037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.545037 (E_RNA) where: Base-Base interactions energy: -330.155 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.527 local terms energy: -156.862387 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -464.359151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.359151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.359151 (E_RNA) where: Base-Base interactions energy: -312.979 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.596 local terms energy: -150.783586 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.940 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -465.446885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.446885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.446885 (E_RNA) where: Base-Base interactions energy: -310.978 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.427 local terms energy: -154.042450 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -46.456 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -447.227370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.227370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.227370 (E_RNA) where: Base-Base interactions energy: -305.083 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.556 local terms energy: -141.588443 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -37.246 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: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -442.958402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.958402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.958402 (E_RNA) where: Base-Base interactions energy: -288.961 where: short stacking energy: -126.541 Base-Backbone interact. energy: -0.646 local terms energy: -153.350831 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -405.514249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.514249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.514249 (E_RNA) where: Base-Base interactions energy: -266.518 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.236 local terms energy: -138.760115 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -39.263 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: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -213.618791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.618791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.618791 (E_RNA) where: Base-Base interactions energy: -110.687 where: short stacking energy: -55.239 Base-Backbone interact. energy: -1.210 local terms energy: -101.721416 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -12.932 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -142.598600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.598600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.598600 (E_RNA) where: Base-Base interactions energy: -48.275 where: short stacking energy: -47.712 Base-Backbone interact. energy: 1.004 local terms energy: -95.327756 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -131.807177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.807177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.807177 (E_RNA) where: Base-Base interactions energy: -48.196 where: short stacking energy: -36.758 Base-Backbone interact. energy: 0.754 local terms energy: -84.364539 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: 3.901 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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -487.461388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.461388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.461388 (E_RNA) where: Base-Base interactions energy: -327.327 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.162 local terms energy: -159.972258 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -464.973511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.973511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.973511 (E_RNA) where: Base-Base interactions energy: -306.466 where: short stacking energy: -143.460 Base-Backbone interact. energy: -1.602 local terms energy: -156.905365 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -43.597 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: 476 Temperature: 1.000000 Total energy: -471.726913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726913 (E_RNA) where: Base-Base interactions energy: -316.867 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.012 local terms energy: -154.847944 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -48.200 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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -459.222917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.222917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.222917 (E_RNA) where: Base-Base interactions energy: -304.083 where: short stacking energy: -146.798 Base-Backbone interact. energy: -0.754 local terms energy: -154.385772 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -449.688512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.688512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.688512 (E_RNA) where: Base-Base interactions energy: -308.998 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.180 local terms energy: -140.510377 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -38.843 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: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -429.097577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.097577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.097577 (E_RNA) where: Base-Base interactions energy: -285.267 where: short stacking energy: -128.288 Base-Backbone interact. energy: 1.114 local terms energy: -144.943818 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -42.240 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: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -397.484850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.484850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484850 (E_RNA) where: Base-Base interactions energy: -271.661 where: short stacking energy: -123.918 Base-Backbone interact. energy: -0.140 local terms energy: -125.684086 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -226.985972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.985972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.985972 (E_RNA) where: Base-Base interactions energy: -122.302 where: short stacking energy: -72.314 Base-Backbone interact. energy: -0.310 local terms energy: -104.373588 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -157.628355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.628355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.628355 (E_RNA) where: Base-Base interactions energy: -55.383 where: short stacking energy: -52.554 Base-Backbone interact. energy: -0.209 local terms energy: -102.036854 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -136.619026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.619026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.619026 (E_RNA) where: Base-Base interactions energy: -56.876 where: short stacking energy: -56.876 Base-Backbone interact. energy: -1.628 local terms energy: -78.115786 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -7.129 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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -487.907129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.907129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.907129 (E_RNA) where: Base-Base interactions energy: -335.772 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.536 local terms energy: -151.599910 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -471.845651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.845651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.845651 (E_RNA) where: Base-Base interactions energy: -330.696 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.973 local terms energy: -140.175909 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -464.913549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.913549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.913549 (E_RNA) where: Base-Base interactions energy: -309.824 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.031 local terms energy: -155.059034 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -20.052 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: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -449.388135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.388135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.388135 (E_RNA) where: Base-Base interactions energy: -305.522 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.196 local terms energy: -143.669816 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -440.548562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.548562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.548562 (E_RNA) where: Base-Base interactions energy: -306.625 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.716 local terms energy: -133.207381 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.647 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -424.740060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.740060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.740060 (E_RNA) where: Base-Base interactions energy: -283.864 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.413 local terms energy: -140.463208 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -430.489349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.489349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.489349 (E_RNA) where: Base-Base interactions energy: -307.074 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.137 local terms energy: -123.278711 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -159.923876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.923876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.923876 (E_RNA) where: Base-Base interactions energy: -78.172 where: short stacking energy: -58.367 Base-Backbone interact. energy: 2.108 local terms energy: -83.859233 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -205.600105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.600105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.600105 (E_RNA) where: Base-Base interactions energy: -112.274 where: short stacking energy: -66.336 Base-Backbone interact. energy: 1.071 local terms energy: -94.397465 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -15.523 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -148.264924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.264924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.264924 (E_RNA) where: Base-Base interactions energy: -49.848 where: short stacking energy: -43.966 Base-Backbone interact. energy: 0.277 local terms energy: -98.694388 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -12.679 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: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -489.708209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.708209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.708209 (E_RNA) where: Base-Base interactions energy: -321.799 where: short stacking energy: -147.801 Base-Backbone interact. energy: -0.741 local terms energy: -167.167696 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -481.176179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.176179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.176179 (E_RNA) where: Base-Base interactions energy: -323.928 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.398 local terms energy: -156.850383 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -458.572769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.572769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.572769 (E_RNA) where: Base-Base interactions energy: -307.062 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.200 local terms energy: -151.310771 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -40.486 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: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -446.249239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.249239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.249239 (E_RNA) where: Base-Base interactions energy: -288.691 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.012 local terms energy: -157.546260 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -423.573805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.573805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.573805 (E_RNA) where: Base-Base interactions energy: -291.057 where: short stacking energy: -126.398 Base-Backbone interact. energy: -0.346 local terms energy: -132.170619 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -427.550509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.550509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.550509 (E_RNA) where: Base-Base interactions energy: -294.319 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.145 local terms energy: -133.086774 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -423.337605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.337605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.337605 (E_RNA) where: Base-Base interactions energy: -283.358 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.200 local terms energy: -139.780122 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -155.001354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.001354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.001354 (E_RNA) where: Base-Base interactions energy: -50.957 where: short stacking energy: -50.361 Base-Backbone interact. energy: -0.379 local terms energy: -103.664665 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -144.718273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.718273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.718273 (E_RNA) where: Base-Base interactions energy: -64.638 where: short stacking energy: -57.297 Base-Backbone interact. energy: 0.021 local terms energy: -80.100859 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -175.981811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.981811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.981811 (E_RNA) where: Base-Base interactions energy: -90.372 where: short stacking energy: -46.993 Base-Backbone interact. energy: -0.572 local terms energy: -85.038215 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: 1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -480.144613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.144613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.144613 (E_RNA) where: Base-Base interactions energy: -321.164 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.005 local terms energy: -158.976126 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -50.237 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: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -465.348542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.348542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.348542 (E_RNA) where: Base-Base interactions energy: -320.036 where: short stacking energy: -132.372 Base-Backbone interact. energy: 1.762 local terms energy: -147.074903 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -454.384408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.384408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.384408 (E_RNA) where: Base-Base interactions energy: -305.974 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.137 local terms energy: -148.273248 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -442.706090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.706090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.706090 (E_RNA) where: Base-Base interactions energy: -297.989 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.186 local terms energy: -144.530578 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -37.768 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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -439.122551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.122551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.122551 (E_RNA) where: Base-Base interactions energy: -299.374 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.005 local terms energy: -139.743767 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -38.865 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -434.730984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.730984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.730984 (E_RNA) where: Base-Base interactions energy: -298.897 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.045 local terms energy: -135.789467 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.699 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -420.540719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.540719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.540719 (E_RNA) where: Base-Base interactions energy: -280.320 where: short stacking energy: -124.733 Base-Backbone interact. energy: 0.007 local terms energy: -140.227358 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -149.235129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.235129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.235129 (E_RNA) where: Base-Base interactions energy: -52.761 where: short stacking energy: -42.590 Base-Backbone interact. energy: 2.956 local terms energy: -99.429832 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -170.572143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.572143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.572143 (E_RNA) where: Base-Base interactions energy: -80.955 where: short stacking energy: -54.618 Base-Backbone interact. energy: -0.596 local terms energy: -89.021574 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -144.050664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.050664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.050664 (E_RNA) where: Base-Base interactions energy: -63.141 where: short stacking energy: -26.612 Base-Backbone interact. energy: -1.292 local terms energy: -79.617917 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: 3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -476.966534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.966534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.966534 (E_RNA) where: Base-Base interactions energy: -322.013 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.418 local terms energy: -154.534974 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -467.801399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.801399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.801399 (E_RNA) where: Base-Base interactions energy: -309.204 where: short stacking energy: -136.701 Base-Backbone interact. energy: -0.084 local terms energy: -158.513294 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -42.747 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: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -446.584735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.584735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.584735 (E_RNA) where: Base-Base interactions energy: -301.301 where: short stacking energy: -129.728 Base-Backbone interact. energy: 0.449 local terms energy: -145.732268 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -39.100 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -449.782146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.782146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.782146 (E_RNA) where: Base-Base interactions energy: -306.323 where: short stacking energy: -136.790 Base-Backbone interact. energy: -0.077 local terms energy: -143.382272 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -446.261487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.261487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.261487 (E_RNA) where: Base-Base interactions energy: -292.993 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.527 local terms energy: -152.740771 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -429.699015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.699015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.699015 (E_RNA) where: Base-Base interactions energy: -300.255 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.566 local terms energy: -128.877229 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -38.673 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -424.772526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.772526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.772526 (E_RNA) where: Base-Base interactions energy: -294.960 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.061 local terms energy: -129.751401 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -16.859 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: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -156.765219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.765219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.765219 (E_RNA) where: Base-Base interactions energy: -52.029 where: short stacking energy: -51.283 Base-Backbone interact. energy: -0.141 local terms energy: -104.595272 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -11.404 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: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -146.028866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.028866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.028866 (E_RNA) where: Base-Base interactions energy: -65.271 where: short stacking energy: -44.095 Base-Backbone interact. energy: 0.393 local terms energy: -81.151274 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -152.876801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.876801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.876801 (E_RNA) where: Base-Base interactions energy: -60.886 where: short stacking energy: -38.091 Base-Backbone interact. energy: -0.721 local terms energy: -91.270111 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -14.119 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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -482.954062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.954062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.954062 (E_RNA) where: Base-Base interactions energy: -321.990 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.296 local terms energy: -160.668822 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -469.156199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.156199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.156199 (E_RNA) where: Base-Base interactions energy: -312.391 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.102 local terms energy: -156.663094 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -462.396031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.396031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.396031 (E_RNA) where: Base-Base interactions energy: -301.769 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.503 local terms energy: -160.124167 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -456.848252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.848252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.848252 (E_RNA) where: Base-Base interactions energy: -297.393 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.758 local terms energy: -158.697096 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -424.732892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.732892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.732892 (E_RNA) where: Base-Base interactions energy: -297.483 where: short stacking energy: -127.979 Base-Backbone interact. energy: 0.603 local terms energy: -127.852795 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -433.877419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.877419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.877419 (E_RNA) where: Base-Base interactions energy: -293.750 where: short stacking energy: -130.685 Base-Backbone interact. energy: -0.066 local terms energy: -140.062326 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -37.538 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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -422.970336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.970336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.970336 (E_RNA) where: Base-Base interactions energy: -282.408 where: short stacking energy: -125.252 Base-Backbone interact. energy: -0.454 local terms energy: -140.108219 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -19.208 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: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -156.619468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.619468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.619468 (E_RNA) where: Base-Base interactions energy: -65.441 where: short stacking energy: -38.941 Base-Backbone interact. energy: -0.836 local terms energy: -90.342308 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: 5.807 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: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -148.391564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.391564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.391564 (E_RNA) where: Base-Base interactions energy: -50.858 where: short stacking energy: -51.295 Base-Backbone interact. energy: -0.149 local terms energy: -97.384135 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -13.869 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: 481 Temperature: 1.350000 Total energy: -143.426480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.426480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.426480 (E_RNA) where: Base-Base interactions energy: -45.343 where: short stacking energy: -38.896 Base-Backbone interact. energy: -0.003 local terms energy: -98.080376 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -487.371641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.371641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.371641 (E_RNA) where: Base-Base interactions energy: -325.093 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.015 local terms energy: -162.263895 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -465.553654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.553654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.553654 (E_RNA) where: Base-Base interactions energy: -306.312 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.176 local terms energy: -159.065365 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -454.604970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.604970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.604970 (E_RNA) where: Base-Base interactions energy: -301.472 where: short stacking energy: -137.405 Base-Backbone interact. energy: -0.006 local terms energy: -153.127091 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -45.722 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: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -460.532550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.532550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.532550 (E_RNA) where: Base-Base interactions energy: -310.370 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.930 local terms energy: -149.231865 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -42.162 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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -433.020723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.020723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.020723 (E_RNA) where: Base-Base interactions energy: -294.272 where: short stacking energy: -128.428 Base-Backbone interact. energy: -1.083 local terms energy: -137.665541 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -35.779 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -429.178615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.178615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.178615 (E_RNA) where: Base-Base interactions energy: -286.892 where: short stacking energy: -113.549 Base-Backbone interact. energy: 0.533 local terms energy: -142.820463 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -409.640999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.640999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.640999 (E_RNA) where: Base-Base interactions energy: -275.435 where: short stacking energy: -123.447 Base-Backbone interact. energy: -0.060 local terms energy: -134.145811 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -161.162046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.162046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.162046 (E_RNA) where: Base-Base interactions energy: -84.958 where: short stacking energy: -54.023 Base-Backbone interact. energy: -1.157 local terms energy: -75.047517 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -135.857045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.857045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.857045 (E_RNA) where: Base-Base interactions energy: -48.779 where: short stacking energy: -35.424 Base-Backbone interact. energy: -0.947 local terms energy: -86.130435 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -133.025766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.025766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.025766 (E_RNA) where: Base-Base interactions energy: -52.995 where: short stacking energy: -37.120 Base-Backbone interact. energy: 1.700 local terms energy: -81.730326 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -474.228942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.228942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.228942 (E_RNA) where: Base-Base interactions energy: -319.808 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.027 local terms energy: -154.394195 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -466.244548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.244548 (E_RNA) where: Base-Base interactions energy: -313.348 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.033 local terms energy: -152.864092 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -46.355 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -467.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.808756 (E_RNA) where: Base-Base interactions energy: -323.692 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.552 local terms energy: -143.565561 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -434.331806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.331806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.331806 (E_RNA) where: Base-Base interactions energy: -289.159 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.006 local terms energy: -145.166758 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -437.434751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.434751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.434751 (E_RNA) where: Base-Base interactions energy: -296.798 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.367 local terms energy: -140.270548 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -427.728046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.728046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.728046 (E_RNA) where: Base-Base interactions energy: -297.267 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.174 local terms energy: -130.286900 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -422.246190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.246190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.246190 (E_RNA) where: Base-Base interactions energy: -292.673 where: short stacking energy: -127.906 Base-Backbone interact. energy: 0.119 local terms energy: -129.691627 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -39.413 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -159.016524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.016524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.016524 (E_RNA) where: Base-Base interactions energy: -64.001 where: short stacking energy: -50.433 Base-Backbone interact. energy: -0.706 local terms energy: -94.308955 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -140.072478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.072478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.072478 (E_RNA) where: Base-Base interactions energy: -53.395 where: short stacking energy: -48.685 Base-Backbone interact. energy: -0.639 local terms energy: -86.038044 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -131.823022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.823022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.823022 (E_RNA) where: Base-Base interactions energy: -55.514 where: short stacking energy: -48.105 Base-Backbone interact. energy: -0.121 local terms energy: -76.187905 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -481.669804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.669804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.669804 (E_RNA) where: Base-Base interactions energy: -319.671 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.010 local terms energy: -161.989379 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -463.287046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.287046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.287046 (E_RNA) where: Base-Base interactions energy: -309.116 where: short stacking energy: -143.272 Base-Backbone interact. energy: -0.241 local terms energy: -153.930205 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -20.770 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -450.261415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.261415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.261415 (E_RNA) where: Base-Base interactions energy: -309.363 where: short stacking energy: -138.136 Base-Backbone interact. energy: -0.454 local terms energy: -140.444319 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -41.887 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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -448.539108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.539108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.539108 (E_RNA) where: Base-Base interactions energy: -294.850 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.249 local terms energy: -153.440054 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -41.518 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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -451.227100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.227100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.227100 (E_RNA) where: Base-Base interactions energy: -306.502 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.125 local terms energy: -144.600275 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -420.779699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.779699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.779699 (E_RNA) where: Base-Base interactions energy: -279.270 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.129 local terms energy: -141.380459 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -412.704060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.704060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.704060 (E_RNA) where: Base-Base interactions energy: -280.208 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.364 local terms energy: -132.131948 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -37.518 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -164.143458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.143458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.143458 (E_RNA) where: Base-Base interactions energy: -63.221 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.235 local terms energy: -100.687310 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -143.355320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.355320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.355320 (E_RNA) where: Base-Base interactions energy: -52.944 where: short stacking energy: -45.205 Base-Backbone interact. energy: 4.149 local terms energy: -94.559605 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -121.626366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.626366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.626366 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -40.592 Base-Backbone interact. energy: 3.594 local terms energy: -81.358552 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: 4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -490.314962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.314962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.314962 (E_RNA) where: Base-Base interactions energy: -326.834 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.102 local terms energy: -163.379898 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.289 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -473.700666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.700666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.700666 (E_RNA) where: Base-Base interactions energy: -319.393 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.250 local terms energy: -154.057424 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -463.608423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.608423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.608423 (E_RNA) where: Base-Base interactions energy: -314.295 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.131 local terms energy: -149.182611 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -441.591936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.591936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.591936 (E_RNA) where: Base-Base interactions energy: -307.856 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.856 local terms energy: -132.880104 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -430.089825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.089825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.089825 (E_RNA) where: Base-Base interactions energy: -297.867 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.031 local terms energy: -132.191662 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -37.806 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -427.226956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.226956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.226956 (E_RNA) where: Base-Base interactions energy: -288.300 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.705 local terms energy: -138.221944 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.051 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -435.133106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.133106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.133106 (E_RNA) where: Base-Base interactions energy: -296.280 where: short stacking energy: -132.553 Base-Backbone interact. energy: 1.717 local terms energy: -140.570473 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -154.461959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.461959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.461959 (E_RNA) where: Base-Base interactions energy: -63.149 where: short stacking energy: -45.176 Base-Backbone interact. energy: 1.533 local terms energy: -92.846259 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -143.975412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.975412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.975412 (E_RNA) where: Base-Base interactions energy: -56.078 where: short stacking energy: -38.129 Base-Backbone interact. energy: 2.139 local terms energy: -90.036133 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -124.662214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.662214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.662214 (E_RNA) where: Base-Base interactions energy: -41.630 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.052 local terms energy: -82.980272 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: 1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -487.411847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.411847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.411847 (E_RNA) where: Base-Base interactions energy: -330.878 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.709 local terms energy: -155.824450 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -43.781 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: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -462.083954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.083954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.083954 (E_RNA) where: Base-Base interactions energy: -308.689 where: short stacking energy: -133.455 Base-Backbone interact. energy: -0.369 local terms energy: -153.026148 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -461.852152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.852152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.852152 (E_RNA) where: Base-Base interactions energy: -316.627 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.609 local terms energy: -144.616389 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -446.379618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.379618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.379618 (E_RNA) where: Base-Base interactions energy: -302.722 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.136 local terms energy: -143.521760 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -450.122155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.122155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.122155 (E_RNA) where: Base-Base interactions energy: -294.148 where: short stacking energy: -133.097 Base-Backbone interact. energy: -1.070 local terms energy: -154.904395 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -418.984330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.984330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.984330 (E_RNA) where: Base-Base interactions energy: -282.503 where: short stacking energy: -119.681 Base-Backbone interact. energy: 3.463 local terms energy: -139.943624 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -422.319696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.319696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.319696 (E_RNA) where: Base-Base interactions energy: -286.210 where: short stacking energy: -130.593 Base-Backbone interact. energy: -0.070 local terms energy: -136.040050 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -187.610816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.610816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.610816 (E_RNA) where: Base-Base interactions energy: -97.059 where: short stacking energy: -45.801 Base-Backbone interact. energy: -0.267 local terms energy: -90.284540 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -15.371 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: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -142.315268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.315268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.315268 (E_RNA) where: Base-Base interactions energy: -51.564 where: short stacking energy: -46.681 Base-Backbone interact. energy: -0.280 local terms energy: -90.471152 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -6.288 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: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -139.738830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.738830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.738830 (E_RNA) where: Base-Base interactions energy: -50.949 where: short stacking energy: -46.559 Base-Backbone interact. energy: -0.344 local terms energy: -88.445677 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -488.590716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.590716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.590716 (E_RNA) where: Base-Base interactions energy: -324.540 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.222 local terms energy: -163.828304 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -47.613 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -474.455175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.455175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.455175 (E_RNA) where: Base-Base interactions energy: -322.194 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.166 local terms energy: -152.094714 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -459.471750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.471750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.471750 (E_RNA) where: Base-Base interactions energy: -317.200 where: short stacking energy: -144.001 Base-Backbone interact. energy: 0.383 local terms energy: -142.655078 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -42.501 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -434.192280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.192280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.192280 (E_RNA) where: Base-Base interactions energy: -289.498 where: short stacking energy: -125.594 Base-Backbone interact. energy: 0.006 local terms energy: -144.700235 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -36.952 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: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -437.500502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.500502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.500502 (E_RNA) where: Base-Base interactions energy: -302.485 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.638 local terms energy: -134.377156 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -37.943 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: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -440.418735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.418735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.418735 (E_RNA) where: Base-Base interactions energy: -296.762 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.177 local terms energy: -143.479647 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -43.624 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: 487 Temperature: 1.200000 Total energy: -427.292766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.292766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.292766 (E_RNA) where: Base-Base interactions energy: -295.699 where: short stacking energy: -129.724 Base-Backbone interact. energy: -0.463 local terms energy: -131.130586 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -34.265 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -254.584204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.584204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.584204 (E_RNA) where: Base-Base interactions energy: -151.848 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.590 local terms energy: -102.146597 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -16.972 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -144.692436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.692436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.692436 (E_RNA) where: Base-Base interactions energy: -65.583 where: short stacking energy: -36.827 Base-Backbone interact. energy: -0.708 local terms energy: -78.400741 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: 3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -126.127531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.127531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.127531 (E_RNA) where: Base-Base interactions energy: -50.587 where: short stacking energy: -49.395 Base-Backbone interact. energy: 0.079 local terms energy: -75.619052 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -479.253169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253169 (E_RNA) where: Base-Base interactions energy: -320.636 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.316 local terms energy: -158.301667 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -465.988386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.988386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.988386 (E_RNA) where: Base-Base interactions energy: -314.153 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.436 local terms energy: -151.399889 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -436.418186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.418186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.418186 (E_RNA) where: Base-Base interactions energy: -299.097 where: short stacking energy: -128.860 Base-Backbone interact. energy: -0.091 local terms energy: -137.229734 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -439.121188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.121188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.121188 (E_RNA) where: Base-Base interactions energy: -299.614 where: short stacking energy: -125.746 Base-Backbone interact. energy: 0.694 local terms energy: -140.200987 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -429.671584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.671584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.671584 (E_RNA) where: Base-Base interactions energy: -300.581 where: short stacking energy: -129.148 Base-Backbone interact. energy: 0.585 local terms energy: -129.675455 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -32.750 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: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -425.717145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.717145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.717145 (E_RNA) where: Base-Base interactions energy: -291.820 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.014 local terms energy: -133.883088 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -37.124 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: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -418.290312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.290312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.290312 (E_RNA) where: Base-Base interactions energy: -288.771 where: short stacking energy: -121.717 Base-Backbone interact. energy: -1.248 local terms energy: -128.271521 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.092 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -202.057542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.057542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.057542 (E_RNA) where: Base-Base interactions energy: -111.682 where: short stacking energy: -51.019 Base-Backbone interact. energy: 0.287 local terms energy: -90.662816 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -148.298664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.298664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.298664 (E_RNA) where: Base-Base interactions energy: -64.573 where: short stacking energy: -46.658 Base-Backbone interact. energy: -0.456 local terms energy: -83.269688 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -128.336155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.336155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.336155 (E_RNA) where: Base-Base interactions energy: -37.373 where: short stacking energy: -33.484 Base-Backbone interact. energy: -0.388 local terms energy: -90.575042 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -14.003 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: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -470.573296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.573296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.573296 (E_RNA) where: Base-Base interactions energy: -317.361 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.009 local terms energy: -153.202723 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -468.360615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.360615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.360615 (E_RNA) where: Base-Base interactions energy: -321.390 where: short stacking energy: -145.127 Base-Backbone interact. energy: -0.159 local terms energy: -146.811900 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -44.175 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: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -442.199918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.199918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.199918 (E_RNA) where: Base-Base interactions energy: -299.767 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.568 local terms energy: -141.864878 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -440.300680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.300680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.300680 (E_RNA) where: Base-Base interactions energy: -294.860 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.464 local terms energy: -144.976554 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -38.596 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: 489 Temperature: 1.100000 Total energy: -439.651293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.651293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.651293 (E_RNA) where: Base-Base interactions energy: -298.642 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.376 local terms energy: -140.632649 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -429.456623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.456623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.456623 (E_RNA) where: Base-Base interactions energy: -298.970 where: short stacking energy: -125.787 Base-Backbone interact. energy: -0.814 local terms energy: -129.672111 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -417.780682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.780682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.780682 (E_RNA) where: Base-Base interactions energy: -287.829 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.593 local terms energy: -129.358639 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -18.235 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: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -152.885275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.885275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.885275 (E_RNA) where: Base-Base interactions energy: -62.311 where: short stacking energy: -38.876 Base-Backbone interact. energy: -0.992 local terms energy: -89.582775 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -153.305172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.305172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.305172 (E_RNA) where: Base-Base interactions energy: -65.750 where: short stacking energy: -48.359 Base-Backbone interact. energy: -1.296 local terms energy: -86.259106 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -132.184631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.184631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.184631 (E_RNA) where: Base-Base interactions energy: -50.260 where: short stacking energy: -46.834 Base-Backbone interact. energy: -0.470 local terms energy: -81.454068 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -13.384 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -477.635605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.635605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.635605 (E_RNA) where: Base-Base interactions energy: -331.975 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.415 local terms energy: -145.245872 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -459.832198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.832198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.832198 (E_RNA) where: Base-Base interactions energy: -311.633 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.052 local terms energy: -148.147166 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -472.657584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.657584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.657584 (E_RNA) where: Base-Base interactions energy: -323.781 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.066 local terms energy: -148.811192 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -451.750735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.750735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.750735 (E_RNA) where: Base-Base interactions energy: -300.353 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.075 local terms energy: -151.322647 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -432.328359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.328359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.328359 (E_RNA) where: Base-Base interactions energy: -294.946 where: short stacking energy: -125.109 Base-Backbone interact. energy: -0.315 local terms energy: -137.067550 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.814 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -451.135278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.135278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.135278 (E_RNA) where: Base-Base interactions energy: -300.495 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.337 local terms energy: -150.302849 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -427.591114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.591114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.591114 (E_RNA) where: Base-Base interactions energy: -293.725 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.021 local terms energy: -133.845264 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -167.003849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.003849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.003849 (E_RNA) where: Base-Base interactions energy: -77.959 where: short stacking energy: -48.146 Base-Backbone interact. energy: 2.711 local terms energy: -91.756421 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -137.178807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.178807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.178807 (E_RNA) where: Base-Base interactions energy: -67.293 where: short stacking energy: -30.896 Base-Backbone interact. energy: -1.701 local terms energy: -68.184834 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: 4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -152.243944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.243944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.243944 (E_RNA) where: Base-Base interactions energy: -70.382 where: short stacking energy: -48.414 Base-Backbone interact. energy: -0.333 local terms energy: -81.528081 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -10.935 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: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -467.552189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.552189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.552189 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -139.456 Base-Backbone interact. energy: -0.727 local terms energy: -148.287160 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -43.281 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: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -487.612432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.612432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.612432 (E_RNA) where: Base-Base interactions energy: -322.160 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.008 local terms energy: -165.444946 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -21.000 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: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -456.193094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.193094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.193094 (E_RNA) where: Base-Base interactions energy: -306.952 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.282 local terms energy: -148.959334 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -42.362 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: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -457.793826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.793826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.793826 (E_RNA) where: Base-Base interactions energy: -306.644 where: short stacking energy: -143.221 Base-Backbone interact. energy: 0.788 local terms energy: -151.937774 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -442.787092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.787092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.787092 (E_RNA) where: Base-Base interactions energy: -298.537 where: short stacking energy: -128.174 Base-Backbone interact. energy: -0.673 local terms energy: -143.577255 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -421.903682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.903682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.903682 (E_RNA) where: Base-Base interactions energy: -292.330 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.085 local terms energy: -129.489185 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -423.975838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.975838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.975838 (E_RNA) where: Base-Base interactions energy: -287.279 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.014 local terms energy: -136.682859 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -165.705496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.705496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.705496 (E_RNA) where: Base-Base interactions energy: -78.768 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.829 local terms energy: -86.108727 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -9.544 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -174.566953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.566953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.566953 (E_RNA) where: Base-Base interactions energy: -97.507 where: short stacking energy: -53.631 Base-Backbone interact. energy: -0.311 local terms energy: -76.748868 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -154.931840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.931840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.931840 (E_RNA) where: Base-Base interactions energy: -74.030 where: short stacking energy: -42.798 Base-Backbone interact. energy: 7.209 local terms energy: -88.111144 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -481.909908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.909908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.909908 (E_RNA) where: Base-Base interactions energy: -321.834 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.002 local terms energy: -160.073418 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -470.651774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.651774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.651774 (E_RNA) where: Base-Base interactions energy: -318.019 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.414 local terms energy: -152.218921 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -464.863756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.863756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.863756 (E_RNA) where: Base-Base interactions energy: -315.263 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.144 local terms energy: -149.456477 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -435.332101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.332101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.332101 (E_RNA) where: Base-Base interactions energy: -288.855 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.472 local terms energy: -146.005691 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.325 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -447.709364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.709364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.709364 (E_RNA) where: Base-Base interactions energy: -307.624 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.046 local terms energy: -140.039227 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -41.973 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -419.765093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.765093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.765093 (E_RNA) where: Base-Base interactions energy: -279.638 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.396 local terms energy: -139.730980 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -410.914427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.914427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.914427 (E_RNA) where: Base-Base interactions energy: -287.169 where: short stacking energy: -127.077 Base-Backbone interact. energy: -0.126 local terms energy: -123.620045 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -158.206898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.206898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.206898 (E_RNA) where: Base-Base interactions energy: -61.709 where: short stacking energy: -40.831 Base-Backbone interact. energy: -0.575 local terms energy: -95.923126 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -2.761 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -147.005131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.005131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.005131 (E_RNA) where: Base-Base interactions energy: -68.471 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.297 local terms energy: -78.237311 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: 3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -156.089473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.089473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.089473 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -52.842 Base-Backbone interact. energy: 1.619 local terms energy: -90.773491 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -470.136930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.136930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.136930 (E_RNA) where: Base-Base interactions energy: -323.084 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.066 local terms energy: -146.987002 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -468.687781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.687781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.687781 (E_RNA) where: Base-Base interactions energy: -310.210 where: short stacking energy: -136.941 Base-Backbone interact. energy: 0.033 local terms energy: -158.510877 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -452.286228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286228 (E_RNA) where: Base-Base interactions energy: -304.414 where: short stacking energy: -131.282 Base-Backbone interact. energy: 0.141 local terms energy: -148.013484 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -453.310499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.310499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.310499 (E_RNA) where: Base-Base interactions energy: -311.611 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.005 local terms energy: -141.694329 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -40.504 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -444.503670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.503670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.503670 (E_RNA) where: Base-Base interactions energy: -303.281 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.691 local terms energy: -140.531073 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -36.970 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: 493 Temperature: 1.150000 Total energy: -433.474910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.474910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.474910 (E_RNA) where: Base-Base interactions energy: -290.461 where: short stacking energy: -132.418 Base-Backbone interact. energy: -0.620 local terms energy: -142.394732 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -404.130371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.130371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.130371 (E_RNA) where: Base-Base interactions energy: -279.198 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.124 local terms energy: -124.808285 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -16.825 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: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -168.211552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.211552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.211552 (E_RNA) where: Base-Base interactions energy: -82.113 where: short stacking energy: -38.779 Base-Backbone interact. energy: -0.862 local terms energy: -85.236348 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -146.836105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.836105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.836105 (E_RNA) where: Base-Base interactions energy: -57.724 where: short stacking energy: -36.044 Base-Backbone interact. energy: -0.575 local terms energy: -88.536587 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: 6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -145.774487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.774487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.774487 (E_RNA) where: Base-Base interactions energy: -46.096 where: short stacking energy: -41.908 Base-Backbone interact. energy: -0.425 local terms energy: -99.253700 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -472.866087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.866087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.866087 (E_RNA) where: Base-Base interactions energy: -318.752 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.296 local terms energy: -153.818016 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -468.648041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.648041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.648041 (E_RNA) where: Base-Base interactions energy: -316.101 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.001 local terms energy: -152.546258 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -460.109275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.109275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.109275 (E_RNA) where: Base-Base interactions energy: -311.839 where: short stacking energy: -140.352 Base-Backbone interact. energy: 0.278 local terms energy: -148.548064 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -39.760 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -442.639765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.639765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.639765 (E_RNA) where: Base-Base interactions energy: -299.409 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.588 local terms energy: -142.642390 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -36.395 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: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -441.673293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.673293 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -133.761 Base-Backbone interact. energy: 1.195 local terms energy: -143.505095 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -426.906715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.906715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.906715 (E_RNA) where: Base-Base interactions energy: -282.387 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.932 local terms energy: -143.587649 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -414.817357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.817357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.817357 (E_RNA) where: Base-Base interactions energy: -277.126 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.884 local terms energy: -136.807311 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -211.094326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.094326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.094326 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -52.967 Base-Backbone interact. energy: -1.244 local terms energy: -85.571217 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -155.562536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.562536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.562536 (E_RNA) where: Base-Base interactions energy: -71.598 where: short stacking energy: -55.341 Base-Backbone interact. energy: -0.416 local terms energy: -83.548436 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -127.500049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.500049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.500049 (E_RNA) where: Base-Base interactions energy: -54.538 where: short stacking energy: -27.156 Base-Backbone interact. energy: -0.591 local terms energy: -72.371089 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -484.750068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.750068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.750068 (E_RNA) where: Base-Base interactions energy: -322.904 where: short stacking energy: -150.867 Base-Backbone interact. energy: 0.488 local terms energy: -162.333856 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -464.878327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.878327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.878327 (E_RNA) where: Base-Base interactions energy: -312.012 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.985 local terms energy: -151.881544 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.722 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: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -480.367329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.367329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367329 (E_RNA) where: Base-Base interactions energy: -330.545 where: short stacking energy: -152.403 Base-Backbone interact. energy: 1.005 local terms energy: -150.826926 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -452.562644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.562644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.562644 (E_RNA) where: Base-Base interactions energy: -302.936 where: short stacking energy: -129.676 Base-Backbone interact. energy: -0.113 local terms energy: -149.512865 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -428.617340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.617340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.617340 (E_RNA) where: Base-Base interactions energy: -284.736 where: short stacking energy: -133.597 Base-Backbone interact. energy: -0.047 local terms energy: -143.834381 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -429.949041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.949041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.949041 (E_RNA) where: Base-Base interactions energy: -293.489 where: short stacking energy: -133.873 Base-Backbone interact. energy: 0.568 local terms energy: -137.027626 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -19.301 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -412.528691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.528691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.528691 (E_RNA) where: Base-Base interactions energy: -273.164 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.941 local terms energy: -138.423663 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -146.266696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.266696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.266696 (E_RNA) where: Base-Base interactions energy: -53.202 where: short stacking energy: -41.648 Base-Backbone interact. energy: -0.666 local terms energy: -92.398936 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -195.687618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.687618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.687618 (E_RNA) where: Base-Base interactions energy: -119.420 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.460 local terms energy: -75.807573 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -5.733 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -145.149970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.149970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.149970 (E_RNA) where: Base-Base interactions energy: -53.885 where: short stacking energy: -53.719 Base-Backbone interact. energy: -1.216 local terms energy: -90.049196 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -9.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -482.000919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.000919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.000919 (E_RNA) where: Base-Base interactions energy: -321.432 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.000 local terms energy: -160.568268 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -28.362 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -471.865609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.865609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.865609 (E_RNA) where: Base-Base interactions energy: -320.735 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.131 local terms energy: -151.000262 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -470.934073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.934073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.934073 (E_RNA) where: Base-Base interactions energy: -315.368 where: short stacking energy: -154.707 Base-Backbone interact. energy: 0.032 local terms energy: -155.598188 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -455.134489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.134489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.134489 (E_RNA) where: Base-Base interactions energy: -310.402 where: short stacking energy: -142.759 Base-Backbone interact. energy: 2.462 local terms energy: -147.194575 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -42.005 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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -439.695589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.695589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.695589 (E_RNA) where: Base-Base interactions energy: -298.809 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.500 local terms energy: -140.387415 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.836 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -434.451017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.451017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.451017 (E_RNA) where: Base-Base interactions energy: -293.964 where: short stacking energy: -133.325 Base-Backbone interact. energy: -0.237 local terms energy: -140.249573 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -415.938694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.938694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.938694 (E_RNA) where: Base-Base interactions energy: -275.686 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.097 local terms energy: -140.156511 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -170.324310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.324310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.324310 (E_RNA) where: Base-Base interactions energy: -79.612 where: short stacking energy: -52.086 Base-Backbone interact. energy: -1.082 local terms energy: -89.630271 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -197.975342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.975342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.975342 (E_RNA) where: Base-Base interactions energy: -100.410 where: short stacking energy: -66.675 Base-Backbone interact. energy: 1.790 local terms energy: -99.355341 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -174.437473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.437473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.437473 (E_RNA) where: Base-Base interactions energy: -93.343 where: short stacking energy: -45.618 Base-Backbone interact. energy: 0.368 local terms energy: -81.461830 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -473.213928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.213928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.213928 (E_RNA) where: Base-Base interactions energy: -312.502 where: short stacking energy: -149.159 Base-Backbone interact. energy: 1.516 local terms energy: -162.228175 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -482.858522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.858522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.858522 (E_RNA) where: Base-Base interactions energy: -321.077 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.054 local terms energy: -161.727983 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -464.642938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.642938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.642938 (E_RNA) where: Base-Base interactions energy: -316.316 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.072 local terms energy: -148.254715 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -450.815850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.815850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.815850 (E_RNA) where: Base-Base interactions energy: -297.854 where: short stacking energy: -134.514 Base-Backbone interact. energy: -1.125 local terms energy: -151.836785 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -442.239252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.239252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.239252 (E_RNA) where: Base-Base interactions energy: -299.478 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.972 local terms energy: -141.788464 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -40.112 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -439.238220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.238220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.238220 (E_RNA) where: Base-Base interactions energy: -288.719 where: short stacking energy: -127.278 Base-Backbone interact. energy: -0.686 local terms energy: -149.833606 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -37.996 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: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -415.126486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.126486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.126486 (E_RNA) where: Base-Base interactions energy: -281.955 where: short stacking energy: -124.596 Base-Backbone interact. energy: -0.335 local terms energy: -132.836278 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -209.870947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.870947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.870947 (E_RNA) where: Base-Base interactions energy: -122.532 where: short stacking energy: -49.589 Base-Backbone interact. energy: -0.541 local terms energy: -86.798791 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -19.900 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: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -151.922952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.922952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.922952 (E_RNA) where: Base-Base interactions energy: -53.500 where: short stacking energy: -43.757 Base-Backbone interact. energy: -0.892 local terms energy: -97.530806 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -7.864 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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -141.894966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.894966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.894966 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -55.420 Base-Backbone interact. energy: 0.152 local terms energy: -84.637099 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -480.568274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.568274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.568274 (E_RNA) where: Base-Base interactions energy: -321.356 where: short stacking energy: -150.196 Base-Backbone interact. energy: 0.522 local terms energy: -159.734329 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -456.744027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.744027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.744027 (E_RNA) where: Base-Base interactions energy: -308.689 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.044 local terms energy: -148.010355 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -455.985543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.985543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.985543 (E_RNA) where: Base-Base interactions energy: -304.988 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.001 local terms energy: -150.996075 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -449.483023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.483023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.483023 (E_RNA) where: Base-Base interactions energy: -312.774 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.019 local terms energy: -136.690449 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -445.941867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.941867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.941867 (E_RNA) where: Base-Base interactions energy: -309.165 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.007 local terms energy: -136.769873 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -40.611 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: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -434.497165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.497165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.497165 (E_RNA) where: Base-Base interactions energy: -295.026 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.066 local terms energy: -139.404927 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -397.674249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.674249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.674249 (E_RNA) where: Base-Base interactions energy: -272.788 where: short stacking energy: -114.048 Base-Backbone interact. energy: -0.229 local terms energy: -124.657587 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -239.331492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.331492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.331492 (E_RNA) where: Base-Base interactions energy: -139.341 where: short stacking energy: -71.670 Base-Backbone interact. energy: 1.011 local terms energy: -101.001261 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -132.544125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.544125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.544125 (E_RNA) where: Base-Base interactions energy: -45.947 where: short stacking energy: -41.976 Base-Backbone interact. energy: -0.827 local terms energy: -85.769391 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -6.237 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: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -179.335934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.335934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.335934 (E_RNA) where: Base-Base interactions energy: -89.107 where: short stacking energy: -55.662 Base-Backbone interact. energy: 0.625 local terms energy: -90.853026 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -4.671 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: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -473.268606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.268606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.268606 (E_RNA) where: Base-Base interactions energy: -323.418 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.759 local terms energy: -149.092120 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -469.462029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.462029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.462029 (E_RNA) where: Base-Base interactions energy: -316.519 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.258 local terms energy: -152.685230 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -448.904770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.904770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.904770 (E_RNA) where: Base-Base interactions energy: -301.313 where: short stacking energy: -135.774 Base-Backbone interact. energy: -0.131 local terms energy: -147.460962 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -17.841 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: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -455.439281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.439281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.439281 (E_RNA) where: Base-Base interactions energy: -302.287 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.004 local terms energy: -153.148852 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -433.606550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.606550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.606550 (E_RNA) where: Base-Base interactions energy: -288.703 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.006 local terms energy: -144.897607 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -44.820 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -405.084184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.084184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.084184 (E_RNA) where: Base-Base interactions energy: -271.535 where: short stacking energy: -123.757 Base-Backbone interact. energy: 0.269 local terms energy: -133.818020 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -31.844 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: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -425.231195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.231195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.231195 (E_RNA) where: Base-Base interactions energy: -286.178 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.370 local terms energy: -138.683025 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -234.987130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.987130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.987130 (E_RNA) where: Base-Base interactions energy: -137.457 where: short stacking energy: -86.065 Base-Backbone interact. energy: 0.635 local terms energy: -98.165820 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -133.967132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.967132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.967132 (E_RNA) where: Base-Base interactions energy: -53.486 where: short stacking energy: -36.671 Base-Backbone interact. energy: -0.259 local terms energy: -80.222315 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -136.937475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.937475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.937475 (E_RNA) where: Base-Base interactions energy: -50.959 where: short stacking energy: -37.872 Base-Backbone interact. energy: 0.497 local terms energy: -86.475867 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -487.425122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.425122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.425122 (E_RNA) where: Base-Base interactions energy: -322.724 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.282 local terms energy: -164.418699 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -465.894797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.894797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.894797 (E_RNA) where: Base-Base interactions energy: -313.472 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.584 local terms energy: -151.838641 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -42.319 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -467.868462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.868462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.868462 (E_RNA) where: Base-Base interactions energy: -315.930 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.414 local terms energy: -151.524319 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -40.036 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: 500 Temperature: 1.050000 Total energy: -443.740209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.740209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.740209 (E_RNA) where: Base-Base interactions energy: -307.048 where: short stacking energy: -133.094 Base-Backbone interact. energy: 2.472 local terms energy: -139.163718 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -421.983564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.983564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.983564 (E_RNA) where: Base-Base interactions energy: -289.850 where: short stacking energy: -121.559 Base-Backbone interact. energy: 0.671 local terms energy: -132.804199 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -18.764 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: 500 Temperature: 1.150000 Total energy: -419.834356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.834356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.834356 (E_RNA) where: Base-Base interactions energy: -300.542 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.174 local terms energy: -119.118031 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -422.809078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.809078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.809078 (E_RNA) where: Base-Base interactions energy: -295.204 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.008 local terms energy: -127.597851 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -225.137910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.137910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.137910 (E_RNA) where: Base-Base interactions energy: -126.558 where: short stacking energy: -58.685 Base-Backbone interact. energy: 0.228 local terms energy: -98.807956 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -8.566 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: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -150.632562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.632562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.632562 (E_RNA) where: Base-Base interactions energy: -56.309 where: short stacking energy: -45.416 Base-Backbone interact. energy: -0.795 local terms energy: -93.528609 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: 3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -135.005690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.005690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.005690 (E_RNA) where: Base-Base interactions energy: -59.205 where: short stacking energy: -42.169 Base-Backbone interact. energy: -0.561 local terms energy: -75.239243 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -1.994 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) out arg RESULTS//1/S100A_5UTR-2c6d140c_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -477.576020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.576020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.576020 (E_RNA) where: Base-Base interactions energy: -315.891 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.115 local terms energy: -161.570756 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -45.060 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: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -479.287636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.287636 (E_RNA) where: Base-Base interactions energy: -325.138 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.029 local terms energy: -154.120229 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -453.956408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.956408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.956408 (E_RNA) where: Base-Base interactions energy: -304.816 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.308 local terms energy: -148.832494 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -37.537 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: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -438.633606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.633606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.633606 (E_RNA) where: Base-Base interactions energy: -292.697 where: short stacking energy: -127.513 Base-Backbone interact. energy: -0.790 local terms energy: -145.146531 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -434.666898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.666898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.666898 (E_RNA) where: Base-Base interactions energy: -300.626 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.059 local terms energy: -133.981664 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -41.907 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -439.224129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.224129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.224129 (E_RNA) where: Base-Base interactions energy: -301.630 where: short stacking energy: -135.293 Base-Backbone interact. energy: 0.830 local terms energy: -138.424492 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -407.235510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.235510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.235510 (E_RNA) where: Base-Base interactions energy: -282.860 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.716 local terms energy: -123.658634 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -246.191358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.191358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.191358 (E_RNA) where: Base-Base interactions energy: -147.471 where: short stacking energy: -62.648 Base-Backbone interact. energy: -0.592 local terms energy: -98.128657 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -130.985038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.985038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.985038 (E_RNA) where: Base-Base interactions energy: -46.824 where: short stacking energy: -35.304 Base-Backbone interact. energy: 0.192 local terms energy: -84.352670 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -131.555236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.555236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.555236 (E_RNA) where: Base-Base interactions energy: -64.868 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.279 local terms energy: -66.407594 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -0.095 tors. eta vs tors. theta energy: -1.944 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 27075455 moves confirmed later: 31167018 all moves confirmed: 58242473 percent of confirmed moves: 7.280309 current total energy: -412.454678 recalc. total energy: -412.454678 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 25993575 moves confirmed later: 29768196 all moves confirmed: 55761771 percent of confirmed moves: 6.970221 current total energy: -432.349662 recalc. total energy: -432.349662 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 22452919 moves confirmed later: 25124600 all moves confirmed: 47577519 percent of confirmed moves: 5.947190 current total energy: -411.717950 recalc. total energy: -411.717950 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 32297741 moves confirmed later: 38072684 all moves confirmed: 70370425 percent of confirmed moves: 8.796303 current total energy: -399.427725 recalc. total energy: -399.427725 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24323110 moves confirmed later: 27685657 all moves confirmed: 52008767 percent of confirmed moves: 6.501096 current total energy: -400.691336 recalc. total energy: -400.691336 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 35936158 moves confirmed later: 42763663 all moves confirmed: 78699821 percent of confirmed moves: 9.837478 current total energy: -392.393325 recalc. total energy: -392.393325 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 22614765 moves confirmed later: 25431220 all moves confirmed: 48045985 percent of confirmed moves: 6.005748 current total energy: -351.827236 recalc. total energy: -351.827236 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 49255643 moves confirmed later: 60063140 all moves confirmed: 109318783 percent of confirmed moves: 13.664848 current total energy: -202.821025 recalc. total energy: -202.821025 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 41498301 moves confirmed later: 49921000 all moves confirmed: 91419301 percent of confirmed moves: 11.427413 current total energy: -91.025372 recalc. total energy: -91.025372 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 35788999 moves confirmed later: 42652571 all moves confirmed: 78441570 percent of confirmed moves: 9.805196 current total energy: -77.938428 recalc. total energy: -77.938428 Time of doing 8000000 iterations: 4798.318 seconds